CID 7205

Red 3b acid

Structural Information

Molecular Formula

C₉H₉ClO₂S

SMILES

CC1=C(C=CC(=C1)Cl)SCC(=O)O

InChI

InChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

InChIKey

GREQGIILILTWOH-UHFFFAOYSA-N

Compound name

2-(4-chloro-2-methylphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 10
Patents: 216.00117 Da
Monoisotopic Mass: 3.0
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]+	217.00845	143.2
[M+Na]+	238.99039	156.2
[M+NH4]+	234.03499	152.0
[M+K]+	254.96433	147.7
[M-H]-	214.99389	144.9
[M+Na-2H]-	236.97584	148.7
[M]+	216.00062	146.3
[M]-	216.00172	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe