CID 54720227

335640-50-1

Structural Information

Molecular Formula
C11H8ClNO4
SMILES
CN1C2=C(C(=CC=C2)Cl)C(=C(C1=O)C(=O)O)O
InChI
InChI=1S/C11H8ClNO4/c1-13-6-4-2-3-5(12)7(6)9(14)8(10(13)15)11(16)17/h2-4,14H,1H3,(H,16,17)
InChIKey
FTBWKSJUFWRKGL-UHFFFAOYSA-N
Compound name
5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

253.01419 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.021466 146.9
[M+Na]+ 276.003408 159.3
[M-H]- 252.006914 148.9
[M+NH4]+ 271.048013 164.1
[M+K]+ 291.977348 154.4
[M+H-H2O]+ 236.011450 142.1
[M+HCOO]- 298.012391 162.0
[M+CH3COO]- 312.028041 190.0
[M+Na-2H]- 273.988856 151.5
[M]+ 253.01364142 151.0
[M]- 253.01473858 151.0
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