CID 726941

3-benzoylpyridine-2-carboxylic acid

Structural Information

Molecular Formula
C13H9NO3
SMILES
C1=CC=C(C=C1)C(=O)C2=C(N=CC=C2)C(=O)O
InChI
InChI=1S/C13H9NO3/c15-12(9-5-2-1-3-6-9)10-7-4-8-14-11(10)13(16)17/h1-8H,(H,16,17)
InChIKey
YERHKEWRHQIXFY-UHFFFAOYSA-N
Compound name
3-benzoylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

269
Patents

227.05824 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06552 147.4
[M+Na]+ 250.04746 154.8
[M-H]- 226.05096 151.7
[M+NH4]+ 245.09206 162.8
[M+K]+ 266.02140 151.6
[M+H-H2O]+ 210.05550 139.6
[M+HCOO]- 272.05644 168.4
[M+CH3COO]- 286.07209 186.5
[M+Na-2H]- 248.03291 152.6
[M]+ 227.05769 146.8
[M]- 227.05879 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe