CID 11522049

Xanthurenic acid 8-o-sulfate

Structural Information

Molecular Formula
C10H7NO7S
SMILES
C1=CC2=C(C(=C1)OS(=O)(=O)O)NC(=CC2=O)C(=O)O
InChI
InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKey
FNGKEPQCRRMUOC-UHFFFAOYSA-N
Compound name
4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9
Patents

284.99432 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.001596 154.1
[M+Na]+ 307.983538 163.5
[M-H]- 283.987044 154.1
[M+NH4]+ 303.028143 167.7
[M+K]+ 323.957478 159.9
[M+H-H2O]+ 267.991580 148.5
[M+HCOO]- 329.992521 166.6
[M+CH3COO]- 344.008171 188.1
[M+Na-2H]- 305.968986 159.7
[M]+ 284.99377142 157.8
[M]- 284.99486858 157.8
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