CID 5000553

2-(3-aminobenzenesulfonamido)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄S

SMILES

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

InChI

InChI=1S/C13H12N2O4S/c14-9-4-3-5-10(8-9)20(18,19)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)

InChIKey

GLOSXPMJTFDWRO-UHFFFAOYSA-N

Compound name

2-[(3-aminophenyl)sulfonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 292.0518 Da
Monoisotopic Mass: 1.8
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]+	293.059076	162.1
[M+Na]+	315.041018	169.1
[M-H]-	291.044524	167.3
[M+NH4]+	310.085623	175.9
[M+K]+	331.014958	164.5
[M+H-H2O]+	275.049060	154.7
[M+HCOO]-	337.050001	180.1
[M+CH3COO]-	351.065651	199.6
[M+Na-2H]-	313.026466	166.0
[M]+	292.05125142	161.9
[M]-	292.05234858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe