CID 67033

53611-17-9

Structural Information

Molecular Formula
C19H13N3O7S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O
InChI
InChI=1S/C19H13N3O7S2/c23-19-15(10-17(31(27,28)29)13-6-3-9-20-18(13)19)22-21-14-7-8-16(30(24,25)26)12-5-2-1-4-11(12)14/h1-10,23H,(H,24,25,26)(H,27,28,29)
InChIKey
GNOVKNAMSGDHAT-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[(4-sulfonaphthalen-1-yl)diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

12
Patents

459.0195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.02678 199.9
[M+Na]+ 482.00872 209.0
[M-H]- 458.01222 205.4
[M+NH4]+ 477.05332 207.7
[M+K]+ 497.98266 203.4
[M+H-H2O]+ 442.01676 191.7
[M+HCOO]- 504.01770 210.7
[M+CH3COO]- 518.03335 229.1
[M+Na-2H]- 479.99417 211.6
[M]+ 459.01895 206.8
[M]- 459.02005 206.8
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