CID 17224

104-23-4

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₃S

SMILES

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

InChI

InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)

InChIKey

PPVRMPPLECDING-UHFFFAOYSA-N

Compound name

4-[(4-aminophenyl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1134
Patents: 277.05212 Da
Monoisotopic Mass: 2.2
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]+	278.05940	158.2
[M+Na]+	300.04134	166.3
[M-H]-	276.04484	166.3
[M+NH4]+	295.08594	174.0
[M+K]+	316.01528	162.3
[M+H-H2O]+	260.04938	150.1
[M+HCOO]-	322.05032	181.3
[M+CH3COO]-	336.06597	202.6
[M+Na-2H]-	298.02679	164.8
[M]+	277.05157	159.6
[M]-	277.05267	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe