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

18
Patents

261.01926 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.026536 152.0
[M+Na]+ 284.008478 161.1
[M-H]- 260.011984 156.5
[M+NH4]+ 279.053083 167.3
[M+K]+ 299.982418 156.2
[M+H-H2O]+ 244.016520 145.2
[M+HCOO]- 306.017461 168.5
[M+CH3COO]- 320.033111 191.4
[M+Na-2H]- 281.993926 156.2
[M]+ 261.01871142 154.1
[M]- 261.01980858 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