CID 7191

Benzyl nicotinate

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

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

InChI

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

InChIKey

KVYGGMBOZFWZBQ-UHFFFAOYSA-N

Compound name

benzyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 39
References: 11978
Patents: 213.07898 Da
Monoisotopic Mass: 2.4
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	146.5
[M+Na]+	236.06820	161.3
[M+NH4]+	231.11280	155.0
[M+K]+	252.04214	153.7
[M-H]-	212.07170	150.4
[M+Na-2H]-	234.05365	156.8
[M]+	213.07843	149.8
[M]-	213.07953	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe