CID 29153

18619-18-6

Structural Information

Molecular Formula

C₈H₇ClO₂S

SMILES

C1=CC=C(C(=C1)SCC(=O)O)Cl

InChI

InChI=1S/C8H7ClO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

InChIKey

DRTNNSJQBCUQML-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 419
Patents: 201.98553 Da
Monoisotopic Mass: 2.7
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]+	202.99281	136.5
[M+Na]+	224.97475	145.5
[M-H]-	200.97825	139.4
[M+NH4]+	220.01935	156.5
[M+K]+	240.94869	141.0
[M+H-H2O]+	184.98279	132.4
[M+HCOO]-	246.98373	149.7
[M+CH3COO]-	260.99938	178.5
[M+Na-2H]-	222.96020	139.3
[M]+	201.98498	140.2
[M]-	201.98608	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe