CID 66803

97-34-7

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃S

SMILES

C1=CC(=CC=C1N)NC2=C(C=C(C=C2)S(=O)(=O)O)N

InChI

InChI=1S/C12H13N3O3S/c13-8-1-3-9(4-2-8)15-12-6-5-10(7-11(12)14)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

InChIKey

ACKJQSTXPUVROE-UHFFFAOYSA-N

Compound name

3-amino-4-(4-aminoanilino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 279.06775 Da
Monoisotopic Mass: 0.8
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]+	280.075026	158.6
[M+Na]+	302.056968	166.3
[M-H]-	278.060474	163.6
[M+NH4]+	297.101573	172.9
[M+K]+	318.030908	160.9
[M+H-H2O]+	262.065010	151.3
[M+HCOO]-	324.065951	177.8
[M+CH3COO]-	338.081601	200.4
[M+Na-2H]-	300.042416	162.8
[M]+	279.06720142	156.6
[M]-	279.06829858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe