CID 459781

2-phenyl-5,7-disulfo-benzo[h]quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C20H13NO8S2
SMILES
C1=CC=C(C=C1)C2=NC3=C4C=CC=C(C4=CC(=C3C(=C2)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H13NO8S2/c22-20(23)14-9-15(11-5-2-1-3-6-11)21-19-12-7-4-8-16(30(24,25)26)13(12)10-17(18(14)19)31(27,28)29/h1-10H,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
HYKAPWIYYPYNFM-UHFFFAOYSA-N
Compound name
2-phenyl-5,7-disulfobenzo[h]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.00827 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.01555 199.4
[M+Na]+ 481.99749 208.0
[M-H]- 458.00099 202.5
[M+NH4]+ 477.04209 206.2
[M+K]+ 497.97143 202.5
[M+H-H2O]+ 442.00553 192.3
[M+HCOO]- 504.00647 204.4
[M+CH3COO]- 518.02212 221.4
[M+Na-2H]- 479.98294 207.7
[M]+ 459.00772 205.7
[M]- 459.00882 205.7
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.