CID 21177

5097-99-4

Structural Information

Molecular Formula

C₁₂H₁₆N₂

SMILES

CCN(CC)C(C#N)C1=CC=CC=C1

InChI

InChI=1S/C12H16N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3

InChIKey

MNUHBMWEFILMEW-UHFFFAOYSA-N

Compound name

2-(diethylamino)-2-phenylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 188.13135 Da
Monoisotopic Mass: 2.5
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]+	189.138626	145.9
[M+Na]+	211.120568	153.3
[M-H]-	187.124074	149.7
[M+NH4]+	206.165173	163.6
[M+K]+	227.094508	151.1
[M+H-H2O]+	171.128610	132.6
[M+HCOO]-	233.129551	166.2
[M+CH3COO]-	247.145201	202.2
[M+Na-2H]-	209.106016	150.2
[M]+	188.13080142	141.5
[M]-	188.13189858	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe