CID 366574

4-(((4-aminophenyl)sulfonyl)methyl)benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S

SMILES

C1=CC(=CC=C1CS(=O)(=O)C2=CC=C(C=C2)N)C(=O)O

InChI

InChI=1S/C14H13NO4S/c15-12-5-7-13(8-6-12)20(18,19)9-10-1-3-11(4-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)

InChIKey

BAFAZNBPUOOAIN-UHFFFAOYSA-N

Compound name

4-[(4-aminophenyl)sulfonylmethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.05652 Da
Monoisotopic Mass: 0.9
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	163.2
[M+Na]+	314.045738	170.8
[M-H]-	290.049244	168.5
[M+NH4]+	309.090343	177.6
[M+K]+	330.019678	166.0
[M+H-H2O]+	274.053780	156.2
[M+HCOO]-	336.054721	180.0
[M+CH3COO]-	350.070371	197.3
[M+Na-2H]-	312.031186	166.0
[M]+	291.05597142	164.1
[M]-	291.05706858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.