CID 54728580

Chembl464216

Structural Information

Molecular Formula
C17H13NO5
SMILES
CN1C2=C(C=C(C=C2)OC3=CC=CC=C3)C(=C(C1=O)C(=O)O)O
InChI
InChI=1S/C17H13NO5/c1-18-13-8-7-11(23-10-5-3-2-4-6-10)9-12(13)15(19)14(16(18)20)17(21)22/h2-9,19H,1H3,(H,21,22)
InChIKey
JTEHEYWXHYJVNR-UHFFFAOYSA-N
Compound name
4-hydroxy-1-methyl-2-oxo-6-phenoxyquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.07938 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 167.8
[M+Na]+ 334.06860 177.7
[M-H]- 310.07210 172.6
[M+NH4]+ 329.11320 180.8
[M+K]+ 350.04254 173.4
[M+H-H2O]+ 294.07664 159.5
[M+HCOO]- 356.07758 186.7
[M+CH3COO]- 370.09323 202.7
[M+Na-2H]- 332.05405 172.0
[M]+ 311.07883 170.6
[M]- 311.07993 170.6
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

No patent data available for this compound.