CID 21692990

473935-53-4

Structural Information

Molecular Formula

C₇H₇ClO₂S

SMILES

C1=CC(=CC=C1CS(=O)O)Cl

InChI

InChI=1S/C7H7ClO2S/c8-7-3-1-6(2-4-7)5-11(9)10/h1-4H,5H2,(H,9,10)

InChIKey

VMHBLCOVWRALQY-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)methanesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 189.98553 Da
Monoisotopic Mass: 1.7
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]+	190.992806	132.4
[M+Na]+	212.974748	141.8
[M-H]-	188.978254	135.4
[M+NH4]+	208.019353	152.9
[M+K]+	228.948688	137.5
[M+H-H2O]+	172.982790	128.5
[M+HCOO]-	234.983731	145.9
[M+CH3COO]-	248.999381	175.6
[M+Na-2H]-	210.960196	135.7
[M]+	189.98498142	135.7
[M]-	189.98607858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe