CID 18965673

167614-37-1

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₄S

SMILES

C1=CC(=CC=C1C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)N)N

InChI

InChI=1S/C13H13N3O4S/c14-9-3-1-8(2-4-9)13(17)16-10-5-6-12(11(15)7-10)21(18,19)20/h1-7H,14-15H2,(H,16,17)(H,18,19,20)

InChIKey

LOEWZORFMRQOMN-UHFFFAOYSA-N

Compound name

2-amino-4-[(4-aminobenzoyl)amino]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 53
Patents: 307.06268 Da
Monoisotopic Mass: 0.7
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]+	308.069956	165.9
[M+Na]+	330.051898	172.7
[M-H]-	306.055404	170.7
[M+NH4]+	325.096503	178.7
[M+K]+	346.025838	168.0
[M+H-H2O]+	290.059940	158.2
[M+HCOO]-	352.060881	184.1
[M+CH3COO]-	366.076531	205.3
[M+Na-2H]-	328.037346	168.7
[M]+	307.06213142	164.2
[M]-	307.06322858	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe