CID 416660

83898-13-9

Structural Information

Molecular Formula

C₁₃H₁₆N₂

SMILES

C1CNCCC1C(C#N)C2=CC=CC=C2

InChI

InChI=1S/C13H16N2/c14-10-13(11-4-2-1-3-5-11)12-6-8-15-9-7-12/h1-5,12-13,15H,6-9H2

InChIKey

KMTKDSAEYAXGJJ-UHFFFAOYSA-N

Compound name

2-phenyl-2-piperidin-4-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 200.13135 Da
Monoisotopic Mass: 1.9
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]+	201.13863	147.6
[M+Na]+	223.12057	153.7
[M-H]-	199.12407	149.2
[M+NH4]+	218.16517	162.1
[M+K]+	239.09451	147.9
[M+H-H2O]+	183.12861	133.4
[M+HCOO]-	245.12955	161.1
[M+CH3COO]-	259.14520	156.6
[M+Na-2H]-	221.10602	151.2
[M]+	200.13080	135.6
[M]-	200.13190	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe