CID 3042842

5-benzylpicolinic acid

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

C1=CC=C(C=C1)CC2=CN=C(C=C2)C(=O)O

InChI

InChI=1S/C13H11NO2/c15-13(16)12-7-6-11(9-14-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)

InChIKey

MSNWMTGDQGJSNP-UHFFFAOYSA-N

Compound name

5-benzylpyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 213.07898 Da
Monoisotopic Mass: 2.6
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]+	214.08626	146.6
[M+Na]+	236.06820	161.2
[M+NH4]+	231.11280	154.8
[M+K]+	252.04214	154.2
[M-H]-	212.07170	150.1
[M+Na-2H]-	234.05365	156.0
[M]+	213.07843	149.7
[M]-	213.07953	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe