CID 135666506

30709-28-5

Structural Information

Molecular Formula
C20H13N3O7S
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C4C=C(C=CC4=C3O)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C20H13N3O7S/c24-17-8-5-11-3-1-2-4-13(11)19(17)22-21-16-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)20(16)25/h1-10,24-25H,(H,28,29,30)
InChIKey
HQKBQTFZDVNURT-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.04742 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05470 191.7
[M+Na]+ 462.03664 198.4
[M-H]- 438.04014 199.3
[M+NH4]+ 457.08124 200.4
[M+K]+ 478.01058 190.0
[M+H-H2O]+ 422.04468 186.8
[M+HCOO]- 484.04562 210.0
[M+CH3COO]- 498.06127 223.6
[M+Na-2H]- 460.02209 203.5
[M]+ 439.04687 195.2
[M]- 439.04797 195.2
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.