CID 80334

6201-80-5

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₇S

SMILES

C1=CC(=CC=C1C(=O)NC2=CC(=CC(=C2O)C(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C14H12N2O7S/c15-8-3-1-7(2-4-8)13(18)16-11-6-9(24(21,22)23)5-10(12(11)17)14(19)20/h1-6,17H,15H2,(H,16,18)(H,19,20)(H,21,22,23)

InChIKey

DSANWMATXAFGTP-UHFFFAOYSA-N

Compound name

3-[(4-aminobenzoyl)amino]-2-hydroxy-5-sulfobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 352.03653 Da
Monoisotopic Mass: 0.5
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]+	353.043806	173.8
[M+Na]+	375.025748	179.9
[M-H]-	351.029254	176.5
[M+NH4]+	370.070353	183.6
[M+K]+	390.999688	176.1
[M+H-H2O]+	335.033790	166.5
[M+HCOO]-	397.034731	187.9
[M+CH3COO]-	411.050381	208.0
[M+Na-2H]-	373.011196	175.0
[M]+	352.03598142	173.9
[M]-	352.03707858	173.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe