CID 366570

4-[(benzenesulfonyl)methyl]benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₂O₄S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H12O4S/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)

InChIKey

CYBINHVOGSRTSE-UHFFFAOYSA-N

Compound name

4-(benzenesulfonylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.04562 Da
Monoisotopic Mass: 1.6
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]+	277.052896	159.3
[M+Na]+	299.034838	167.0
[M-H]-	275.038344	165.0
[M+NH4]+	294.079443	174.7
[M+K]+	315.008778	162.7
[M+H-H2O]+	259.042880	152.5
[M+HCOO]-	321.043821	175.9
[M+CH3COO]-	335.059471	191.5
[M+Na-2H]-	297.020286	163.1
[M]+	276.04507142	161.6
[M]-	276.04616858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.