CID 12028313

5-(3-formylphenyl)nicotinic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

227.05824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06552 147.2
[M+Na]+ 250.04746 155.8
[M-H]- 226.05096 151.8
[M+NH4]+ 245.09206 163.0
[M+K]+ 266.02140 152.1
[M+H-H2O]+ 210.05550 139.5
[M+HCOO]- 272.05644 169.2
[M+CH3COO]- 286.07209 186.8
[M+Na-2H]- 248.03291 152.9
[M]+ 227.05769 147.6
[M]- 227.05879 147.6
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