CID 182670

51522-07-7

Structural Information

Molecular Formula

C₈H₇ClO₄S

SMILES

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

InChI

InChI=1S/C8H7ClO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)

InChIKey

ZWBQTUAUWSDCKX-UHFFFAOYSA-N

Compound name

4-chloro-3-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 233.97536 Da
Monoisotopic Mass: 1.3
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]+	234.98264	146.2
[M+Na]+	256.96458	158.1
[M+NH4]+	252.00918	153.2
[M+K]+	272.93852	151.9
[M-H]-	232.96808	145.7
[M+Na-2H]-	254.95003	150.6
[M]+	233.97481	148.4
[M]-	233.97591	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe