Benzoic acid, 4-acetylthio-, trimethylsilyl ester
PubChem CID
85559920
Structure
Molecular Formula
Synonyms
- 4-(Acetylthio)benzoic acid, TMS derivative
- ZLZVZDYYKTVJLE-UHFFFAOYSA-N
- Benzoic acid, 4-acetylthio-, trimethylsilyl ester
Molecular Weight
268.41 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2014-11-03
- Modify:2024-12-07
Chemical Structure Depiction
trimethylsilyl 4-acetylsulfanylbenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H16O3SSi/c1-9(13)16-11-7-5-10(6-8-11)12(14)15-17(2,3)4/h5-8H,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ZLZVZDYYKTVJLE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)SC1=CC=C(C=C1)C(=O)O[Si](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C12H16O3SSi
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
268.41 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
268.05894208 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
268.05894208 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
68.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
291
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Semi-standard non-polar
1824
NIST Number
375194
Library
Main library
Total Peaks
158
m/z Top Peak
136
m/z 2nd Highest
43
m/z 3rd Highest
226
Thumbnail
MoNA ID
MS Category
Experimental
MS Type
Other
MS Level
MS1
Instrument Type
in-silico QTOF
Ionization Mode
positive
Top 5 Peaks
43 100
268 55.20
73 41.30
225 39.90
179 31.30
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license4-(Acetylthio)benzoic acid, TMS derivativehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27ZLZVZDYYKTVJLE-UHFFFAOYSA-N%27)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law4-(Acetylthio)benzoic acid, TMS derivativehttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS