(3S)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
PubChem CID
796781
Structure
Molecular Formula
Synonyms
MMV676468
Molecular Weight
335.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-08
- Modify:2024-12-21
Chemical Structure Depiction
SVG Image
IUPAC Condensed
H-bAla(3R-CCl3)-Ph(2,4-diCl)
Sequence
X
(3S)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C10H8Cl5NO/c11-5-1-2-6(7(12)3-5)8(17)4-9(16)10(13,14)15/h1-3,9H,4,16H2/t9-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XKORDZUSKUKORP-VIFPVBQESA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=C(C=C1Cl)Cl)C(=O)C[C@@H](C(Cl)(Cl)Cl)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C10H8Cl5NO
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
335.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
334.901902 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
332.904852 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
43.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
280
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2011.04.04)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
335.9091796875
Instrument
Thermo Q Exactive HF
Instrument Type
LC-ESI-QFT
Ionization Mode
positive
Collision Energy
HCD (NCE 20-30-40%)
Top 5 Peaks
147.9296 100
145.9326 64.31
188.987 16.60
335.9094 13.75
190.984 9.51
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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