CID 21448166

3-(piperidin-4-yl)benzonitrile

Structural Information

Molecular Formula

C₁₂H₁₄N₂

SMILES

C1CNCCC1C2=CC=CC(=C2)C#N

InChI

InChI=1S/C12H14N2/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11,14H,4-7H2

InChIKey

CSINBIMKXOMGDE-UHFFFAOYSA-N

Compound name

3-piperidin-4-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 186.11569 Da
Monoisotopic Mass: 1.8
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]+	187.12297	142.5
[M+Na]+	209.10491	150.1
[M-H]-	185.10841	144.7
[M+NH4]+	204.14951	157.9
[M+K]+	225.07885	144.3
[M+H-H2O]+	169.11295	128.7
[M+HCOO]-	231.11389	157.3
[M+CH3COO]-	245.12954	152.4
[M+Na-2H]-	207.09036	147.1
[M]+	186.11514	131.1
[M]-	186.11624	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe