CID 28367942

4-[(4-methylpiperidin-1-yl)methyl]benzonitrile

Structural Information

Molecular Formula

C₁₄H₁₈N₂

SMILES

CC1CCN(CC1)CC2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H18N2/c1-12-6-8-16(9-7-12)11-14-4-2-13(10-15)3-5-14/h2-5,12H,6-9,11H2,1H3

InChIKey

CSHDBZOBKRBPGW-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperidin-1-yl)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 214.147 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]+	215.154276	148.8
[M+Na]+	237.136218	156.8
[M-H]-	213.139724	152.2
[M+NH4]+	232.180823	164.1
[M+K]+	253.110158	151.4
[M+H-H2O]+	197.144260	134.6
[M+HCOO]-	259.145201	164.4
[M+CH3COO]-	273.160851	200.5
[M+Na-2H]-	235.121666	152.4
[M]+	214.14645142	140.1
[M]-	214.14754858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe