CID 66671

91-30-5

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃S

SMILES

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

InChI

InChI=1S/C12H12N2O3S/c13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2,(H,15,16,17)

InChIKey

HYLOSPCJTPLXSF-UHFFFAOYSA-N

Compound name

5-amino-2-anilinobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 638
Patents: 264.05685 Da
Monoisotopic Mass: 2.1
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]+	265.064126	155.2
[M+Na]+	287.046068	163.0
[M-H]-	263.049574	160.6
[M+NH4]+	282.090673	170.6
[M+K]+	303.020008	158.0
[M+H-H2O]+	247.054110	148.2
[M+HCOO]-	309.055051	174.3
[M+CH3COO]-	323.070701	194.2
[M+Na-2H]-	285.031516	160.5
[M]+	264.05630142	154.6
[M]-	264.05739858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe