CID 88919

4-chlorophenylmercapturic acid

Structural Information

Molecular Formula
C11H12ClNO3S
SMILES
CC(=O)N[C@@H](CSC1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C11H12ClNO3S/c1-7(14)13-10(11(15)16)6-17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
NYIHHVVSWNGRAJ-JTQLQIEISA-N
Compound name
(2R)-2-acetamido-3-(4-chlorophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.02264 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02992 156.7
[M+Na]+ 296.01186 163.0
[M-H]- 272.01536 159.0
[M+NH4]+ 291.05646 173.1
[M+K]+ 311.98580 158.6
[M+H-H2O]+ 256.01990 151.6
[M+HCOO]- 318.02084 168.3
[M+CH3COO]- 332.03649 194.7
[M+Na-2H]- 293.99731 156.4
[M]+ 273.02209 160.2
[M]- 273.02319 160.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.