CID 439403

7,8-dihydroxykynurenate

Structural Information

Molecular Formula
C10H7NO5
SMILES
C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O
InChI
InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)
InChIKey
TYPRWJJYCBNAQC-UHFFFAOYSA-N
Compound name
7,8-dihydroxy-4-oxo-1H-quinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

157
Patents

221.03242 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03970 142.0
[M+Na]+ 244.02164 152.1
[M-H]- 220.02514 141.1
[M+NH4]+ 239.06624 157.7
[M+K]+ 259.99558 148.0
[M+H-H2O]+ 204.02968 136.4
[M+HCOO]- 266.03062 159.0
[M+CH3COO]- 280.04627 179.7
[M+Na-2H]- 242.00709 147.2
[M]+ 221.03187 141.0
[M]- 221.03297 141.0
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

patents stripe