CID 82277

Benzenesulfonic acid, 4-[(2,4-diamino-5-methylphenyl)azo]-

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
2
Annotation Hits

0
References

14
Patents

306.07867 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.085946 166.7
[M+Na]+ 329.067888 175.0
[M-H]- 305.071394 174.6
[M+NH4]+ 324.112493 181.1
[M+K]+ 345.041828 170.6
[M+H-H2O]+ 289.075930 158.3
[M+HCOO]- 351.076871 189.6
[M+CH3COO]- 365.092521 213.1
[M+Na-2H]- 327.053336 171.0
[M]+ 306.07812142 167.5
[M]- 306.07921858 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe