CID 136144549

Einecs 276-365-7

Structural Information

Molecular Formula
C15H11N3O9S2
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)N2)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C15H11N3O9S2/c19-13-8-3-1-2-4-9(8)16-15(21)12(13)18-17-10-5-7(28(22,23)24)6-11(14(10)20)29(25,26)27/h1-6,20H,(H2,16,19,21)(H,22,23,24)(H,25,26,27)
InChIKey
ADRAGDBGBLRQDN-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

440.99368 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.000956 191.6
[M+Na]+ 463.982898 199.1
[M-H]- 439.986404 193.6
[M+NH4]+ 459.027503 197.5
[M+K]+ 479.956838 193.6
[M+H-H2O]+ 423.990940 184.2
[M+HCOO]- 485.991881 199.9
[M+CH3COO]- 500.007531 221.8
[M+Na-2H]- 461.968346 200.1
[M]+ 440.99313142 195.7
[M]- 440.99422858 195.7
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.