CID 61726027

1-(3-chlorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Structural Information

Molecular Formula
C12H8ClNO3
SMILES
C1=CC(=CC(=C1)Cl)N2C=C(C=CC2=O)C(=O)O
InChI
InChI=1S/C12H8ClNO3/c13-9-2-1-3-10(6-9)14-7-8(12(16)17)4-5-11(14)15/h1-7H,(H,16,17)
InChIKey
PJFMCUUQPDTFCH-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-6-oxopyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

249.01927 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.026546 148.0
[M+Na]+ 272.008488 158.7
[M-H]- 248.011994 153.0
[M+NH4]+ 267.053093 164.2
[M+K]+ 287.982428 153.6
[M+H-H2O]+ 232.016530 141.4
[M+HCOO]- 294.017471 165.7
[M+CH3COO]- 308.033121 188.8
[M+Na-2H]- 269.993936 153.1
[M]+ 249.01872142 150.7
[M]- 249.01981858 150.7
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