CID 514831

99902-75-7

Structural Information

Molecular Formula

C₁₃H₁₀N₂O

SMILES

CC1=CC=C(C=C1)OC2=NC=C(C=C2)C#N

InChI

InChI=1S/C13H10N2O/c1-10-2-5-12(6-3-10)16-13-7-4-11(8-14)9-15-13/h2-7,9H,1H3

InChIKey

IZHLMEHEGRNQMP-UHFFFAOYSA-N

Compound name

6-(4-methylphenoxy)pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 210.07932 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]+	211.08660	146.7
[M+Na]+	233.06854	157.6
[M-H]-	209.07204	150.9
[M+NH4]+	228.11314	162.2
[M+K]+	249.04248	152.6
[M+H-H2O]+	193.07658	132.3
[M+HCOO]-	255.07752	166.5
[M+CH3COO]-	269.09317	198.7
[M+Na-2H]-	231.05399	153.1
[M]+	210.07877	142.6
[M]-	210.07987	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe