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

2
Annotation Hits: 2
References: 0
Patents: 273.02264 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	274.029916	156.7
[M+Na]+	296.011858	163.0
[M-H]-	272.015364	159.0
[M+NH4]+	291.056463	173.1
[M+K]+	311.985798	158.6
[M+H-H2O]+	256.019900	151.6
[M+HCOO]-	318.020841	168.3
[M+CH3COO]-	332.036491	194.7
[M+Na-2H]-	293.997306	156.4
[M]+	273.02209142	160.2
[M]-	273.02318858	160.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.