CID 115028217

846045-05-4

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

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

InChI

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

InChIKey

UJNMGHVOOLFWMO-UHFFFAOYSA-N

Compound name

6-benzylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 213.07898 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]+	214.08626	145.6
[M+Na]+	236.06820	153.1
[M-H]-	212.07170	149.7
[M+NH4]+	231.11280	161.8
[M+K]+	252.04214	149.3
[M+H-H2O]+	196.07624	137.8
[M+HCOO]-	258.07718	167.1
[M+CH3COO]-	272.09283	184.3
[M+Na-2H]-	234.05365	151.9
[M]+	213.07843	144.8
[M]-	213.07953	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe