CID 67263

Einecs 205-174-3

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₆S

SMILES

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

InChI

InChI=1S/C14H12N2O6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,15H2,(H,17,18)(H,19,20)

InChIKey

JRNYSJXPPZZAQR-UHFFFAOYSA-N

Compound name

2-amino-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 336.0416 Da
Monoisotopic Mass: 1.9
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]+	337.048876	171.1
[M+Na]+	359.030818	177.1
[M-H]-	335.034324	174.9
[M+NH4]+	354.075423	182.1
[M+K]+	375.004758	173.2
[M+H-H2O]+	319.038860	163.6
[M+HCOO]-	381.039801	186.6
[M+CH3COO]-	395.055451	206.7
[M+Na-2H]-	357.016266	173.0
[M]+	336.04105142	171.2
[M]-	336.04214858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe