CID 3043792

Phenopicolinic acid

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

C1=CC(=CC=C1CC2=CN=C(C=C2)C(=O)O)O

InChI

InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17)

InChIKey

SJBFZHNCSGBLEK-UHFFFAOYSA-N

Compound name

5-[(4-hydroxyphenyl)methyl]pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 229.0739 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.08118	150.1
[M+Na]+	252.06312	164.0
[M+NH4]+	247.10772	157.3
[M+K]+	268.03706	158.1
[M-H]-	228.06662	152.6
[M+Na-2H]-	250.04857	158.2
[M]+	229.07335	152.7
[M]-	229.07445	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe