CID 59177

101952-66-3

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

CC(C1=CC=CC=C1)OC(=O)C2=CN=CC=C2

InChI

InChI=1S/C14H13NO2/c1-11(12-6-3-2-4-7-12)17-14(16)13-8-5-9-15-10-13/h2-11H,1H3

InChIKey

FDJWCCPDZQIKLO-UHFFFAOYSA-N

Compound name

1-phenylethyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.09464 Da
Monoisotopic Mass: 2.8
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]+	228.101916	150.3
[M+Na]+	250.083858	156.6
[M-H]-	226.087364	155.4
[M+NH4]+	245.128463	166.4
[M+K]+	266.057798	154.0
[M+H-H2O]+	210.091900	142.0
[M+HCOO]-	272.092841	172.0
[M+CH3COO]-	286.108491	188.9
[M+Na-2H]-	248.069306	156.1
[M]+	227.09409142	150.7
[M]-	227.09518858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe