CID 834756

3-[(4-methylphenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S

SMILES

CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C14H13NO4S/c1-10-5-7-12(8-6-10)15-20(18,19)13-4-2-3-11(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)

InChIKey

ZKULNPUGFSHGPW-UHFFFAOYSA-N

Compound name

3-[(4-methylphenyl)sulfamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.05652 Da
Monoisotopic Mass: 2.3
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]+	292.063796	162.7
[M+Na]+	314.045738	170.2
[M-H]-	290.049244	168.5
[M+NH4]+	309.090343	177.3
[M+K]+	330.019678	165.8
[M+H-H2O]+	274.053780	155.6
[M+HCOO]-	336.054721	180.1
[M+CH3COO]-	350.070371	197.8
[M+Na-2H]-	312.031186	166.5
[M]+	291.05597142	164.6
[M]-	291.05706858	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.