CID 12574288

3-(4-chlorobenzoyl)isonicotinic acid

Structural Information

Molecular Formula
C13H8ClNO3
SMILES
C1=CC(=CC=C1C(=O)C2=C(C=CN=C2)C(=O)O)Cl
InChI
InChI=1S/C13H8ClNO3/c14-9-3-1-8(2-4-9)12(16)11-7-15-6-5-10(11)13(17)18/h1-7H,(H,17,18)
InChIKey
MBYIALAOJHGWFM-UHFFFAOYSA-N
Compound name
3-(4-chlorobenzoyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

261.01926 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02654 153.7
[M+Na]+ 284.00848 168.7
[M+NH4]+ 279.05308 161.1
[M+K]+ 299.98242 162.3
[M-H]- 260.01198 156.3
[M+Na-2H]- 281.99393 162.1
[M]+ 261.01871 156.8
[M]- 261.01981 156.8
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