CID 82277

17895-40-8

Structural Information

Molecular Formula

C₁₃H₁₄N₄O₃S

SMILES

CC1=CC(=C(C=C1N)N)N=NC2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C13H14N4O3S/c1-8-6-13(12(15)7-11(8)14)17-16-9-2-4-10(5-3-9)21(18,19)20/h2-7H,14-15H2,1H3,(H,18,19,20)

InChIKey

HKOIFYLIHVRRCI-UHFFFAOYSA-N

Compound name

4-[(2,4-diamino-5-methylphenyl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 306.07867 Da
Monoisotopic Mass: 1.4
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]+	307.08595	167.9
[M+Na]+	329.06789	177.8
[M+NH4]+	324.11249	174.0
[M+K]+	345.04183	171.4
[M-H]-	305.07139	172.4
[M+Na-2H]-	327.05334	174.9
[M]+	306.07812	170.7
[M]-	306.07922	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe