CID 25036

Padding brown j

Structural Information

Molecular Formula

C₁₂H₁₂N₄O₃S

SMILES

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

InChI

InChI=1S/C12H12N4O3S/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)20(17,18)19/h1-7H,13-14H2,(H,17,18,19)

InChIKey

RRUBTTPZXBJXOE-UHFFFAOYSA-N

Compound name

4-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 292.06302 Da
Monoisotopic Mass: 1.1
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]+	293.070296	161.6
[M+Na]+	315.052238	169.6
[M-H]-	291.055744	169.3
[M+NH4]+	310.096843	176.3
[M+K]+	331.026178	165.3
[M+H-H2O]+	275.060280	153.2
[M+HCOO]-	337.061221	184.9
[M+CH3COO]-	351.076871	208.8
[M+Na-2H]-	313.037686	167.2
[M]+	292.06247142	161.6
[M]-	292.06356858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe