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

75
Patents

253.01419 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.02147 146.9
[M+Na]+ 276.00341 159.3
[M-H]- 252.00691 148.9
[M+NH4]+ 271.04801 164.1
[M+K]+ 291.97735 154.4
[M+H-H2O]+ 236.01145 142.1
[M+HCOO]- 298.01239 162.0
[M+CH3COO]- 312.02804 190.0
[M+Na-2H]- 273.98886 151.5
[M]+ 253.01364 151.0
[M]- 253.01474 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