CID 21585112

71850-82-3

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₄S

SMILES

COC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O)N

InChI

InChI=1S/C13H13N3O4S/c1-20-13-8-10(4-7-12(13)14)16-15-9-2-5-11(6-3-9)21(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)

InChIKey

NXJGNDBIAJFSKQ-UHFFFAOYSA-N

Compound name

4-[(4-amino-3-methoxyphenyl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 307.06268 Da
Monoisotopic Mass: 1.7
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	174.0
[M-H]-	306.055404	174.1
[M+NH4]+	325.096503	180.6
[M+K]+	346.025838	170.6
[M+H-H2O]+	290.059940	157.5
[M+HCOO]-	352.060881	188.8
[M+CH3COO]-	366.076531	209.2
[M+Na-2H]-	328.037346	171.5
[M]+	307.06213142	169.4
[M]-	307.06322858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe