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]+ 442.00096 191.6
[M+Na]+ 463.98290 199.1
[M-H]- 439.98640 193.6
[M+NH4]+ 459.02750 197.5
[M+K]+ 479.95684 193.6
[M+H-H2O]+ 423.99094 184.2
[M+HCOO]- 485.99188 199.9
[M+CH3COO]- 500.00753 221.8
[M+Na-2H]- 461.96835 200.1
[M]+ 440.99313 195.7
[M]- 440.99423 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.