CID 1519480

3-(6-formylpyridin-2-yl)benzonitrile

Structural Information

Molecular Formula

C₁₃H₈N₂O

SMILES

C1=CC(=CC(=C1)C2=CC=CC(=N2)C=O)C#N

InChI

InChI=1S/C13H8N2O/c14-8-10-3-1-4-11(7-10)13-6-2-5-12(9-16)15-13/h1-7,9H

InChIKey

SBBBRGAVNLQEHG-UHFFFAOYSA-N

Compound name

3-(6-formyl-2-pyridinyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 208.06366 Da
Monoisotopic Mass: 2.0
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]+	209.070936	146.9
[M+Na]+	231.052878	158.1
[M-H]-	207.056384	151.1
[M+NH4]+	226.097483	162.3
[M+K]+	247.026818	152.5
[M+H-H2O]+	191.060920	132.5
[M+HCOO]-	253.061861	166.8
[M+CH3COO]-	267.077511	198.0
[M+Na-2H]-	229.038326	153.1
[M]+	208.06311142	142.1
[M]-	208.06420858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe