CID 5699

Xanthurenic acid

Structural Information

Molecular Formula
C10H7NO4
SMILES
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
InChI
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
InChIKey
FBZONXHGGPHHIY-UHFFFAOYSA-N
Compound name
8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

404
References

1889
Patents

205.0375 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04478 138.7
[M+Na]+ 228.02672 148.6
[M-H]- 204.03022 138.9
[M+NH4]+ 223.07132 155.6
[M+K]+ 244.00066 144.5
[M+H-H2O]+ 188.03476 132.9
[M+HCOO]- 250.03570 157.1
[M+CH3COO]- 264.05135 178.3
[M+Na-2H]- 226.01217 145.0
[M]+ 205.03695 137.7
[M]- 205.03805 137.7
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