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

14
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 152.0
[M+Na]+ 284.00848 161.1
[M-H]- 260.01198 156.5
[M+NH4]+ 279.05308 167.3
[M+K]+ 299.98242 156.2
[M+H-H2O]+ 244.01652 145.2
[M+HCOO]- 306.01746 168.5
[M+CH3COO]- 320.03311 191.4
[M+Na-2H]- 281.99393 156.2
[M]+ 261.01871 154.1
[M]- 261.01981 154.1
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