CID 135570998

6054-81-5

Structural Information

Molecular Formula
C12H11N5O6S
SMILES
C1=CC(=C(C=C1N)N)N=NC2=C(C(=CC(=C2)S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C12H11N5O6S/c13-6-1-2-9(8(14)3-6)15-16-10-4-7(24(21,22)23)5-11(12(10)18)17(19)20/h1-5,18H,13-14H2,(H,21,22,23)
InChIKey
QBILZVBCKAHHOI-UHFFFAOYSA-N
Compound name
3-[(2,4-diaminophenyl)diazenyl]-4-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.043 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.050276 168.7
[M+Na]+ 376.032218 174.4
[M-H]- 352.035724 174.9
[M+NH4]+ 371.076823 178.8
[M+K]+ 392.006158 166.6
[M+H-H2O]+ 336.040260 164.1
[M+HCOO]- 398.041201 190.9
[M+CH3COO]- 412.056851 212.1
[M+Na-2H]- 374.017666 176.0
[M]+ 353.04245142 166.6
[M]- 353.04354858 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.