CID 66739

Einecs 202-274-9

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂S

SMILES

CC1=CC(=C(C=C1Cl)C)SCC(=O)O

InChI

InChI=1S/C10H11ClO2S/c1-6-4-9(14-5-10(12)13)7(2)3-8(6)11/h3-4H,5H2,1-2H3,(H,12,13)

InChIKey

OEEPIGFTISQIKQ-UHFFFAOYSA-N

Compound name

2-(4-chloro-2,5-dimethylphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 230.01683 Da
Monoisotopic Mass: 3.4
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]+	231.024106	144.0
[M+Na]+	253.006048	153.9
[M-H]-	229.009554	147.3
[M+NH4]+	248.050653	163.5
[M+K]+	268.979988	149.0
[M+H-H2O]+	213.014090	140.0
[M+HCOO]-	275.015031	156.5
[M+CH3COO]-	289.030681	186.8
[M+Na-2H]-	250.991496	144.6
[M]+	230.01628142	149.2
[M]-	230.01737858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe