CID 54721100

Chembl464214

Structural Information

Molecular Formula
C12H11NO5
SMILES
CN1C2=C(C=C(C=C2)OC)C(=C(C1=O)C(=O)O)O
InChI
InChI=1S/C12H11NO5/c1-13-8-4-3-6(18-2)5-7(8)10(14)9(11(13)15)12(16)17/h3-5,14H,1-2H3,(H,16,17)
InChIKey
FZWBKRMRGLKBHY-UHFFFAOYSA-N
Compound name
4-hydroxy-6-methoxy-1-methyl-2-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

249.06372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07100 149.5
[M+Na]+ 272.05294 160.5
[M-H]- 248.05644 151.4
[M+NH4]+ 267.09754 165.8
[M+K]+ 288.02688 157.7
[M+H-H2O]+ 232.06098 143.2
[M+HCOO]- 294.06192 168.8
[M+CH3COO]- 308.07757 191.5
[M+Na-2H]- 270.03839 153.9
[M]+ 249.06317 153.3
[M]- 249.06427 153.3
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