CID 77018

Phenyl nicotinate

Structural Information

Molecular Formula

C₁₂H₉NO₂

SMILES

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

InChI

InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H

InChIKey

QEJPOSAIULNDLU-UHFFFAOYSA-N

Compound name

phenyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 212
Patents: 199.06332 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]+	200.07060	141.0
[M+Na]+	222.05254	148.5
[M-H]-	198.05604	146.3
[M+NH4]+	217.09714	158.2
[M+K]+	238.02648	145.8
[M+H-H2O]+	182.06058	132.9
[M+HCOO]-	244.06152	164.4
[M+CH3COO]-	258.07717	182.1
[M+Na-2H]-	220.03799	149.1
[M]+	199.06277	141.2
[M]-	199.06387	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe