CID 238599

3-(phenylsulfonyl)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₀O₄S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C13H10O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-9H,(H,14,15)

InChIKey

MAVYXMCSVGUDEZ-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 262.02997 Da
Monoisotopic Mass: 2.2
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]+	263.03725	154.8
[M+Na]+	285.01919	163.0
[M-H]-	261.02269	160.7
[M+NH4]+	280.06379	170.8
[M+K]+	300.99313	158.9
[M+H-H2O]+	245.02723	148.3
[M+HCOO]-	307.02817	171.7
[M+CH3COO]-	321.04382	188.5
[M+Na-2H]-	283.00464	159.1
[M]+	262.02942	156.8
[M]-	262.03052	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe