CID 135666578

72152-59-1

Structural Information

Molecular Formula
C13H9N3O10S
SMILES
C1=C(C=C(C(=C1N=NC2=C(C=C(C(=C2)C(=O)O)O)O)O)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C13H9N3O10S/c17-10-4-11(18)7(3-6(10)13(20)21)14-15-8-1-5(27(24,25)26)2-9(12(8)19)16(22)23/h1-4,17-19H,(H,20,21)(H,24,25,26)
InChIKey
XXPCGZJDXAVMGY-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-5-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

399.00085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.00813 178.3
[M+Na]+ 421.99007 186.3
[M+NH4]+ 417.03467 179.7
[M+K]+ 437.96401 187.6
[M-H]- 397.99357 178.2
[M+Na-2H]- 419.97552 180.8
[M]+ 399.00030 179.0
[M]- 399.00140 179.0
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.