CID 39739

4-(dimethylamino)-2-phenylbutyronitrile

Structural Information

Molecular Formula

C₁₂H₁₆N₂

SMILES

CN(C)CCC(C#N)C1=CC=CC=C1

InChI

InChI=1S/C12H16N2/c1-14(2)9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3

InChIKey

SKQMIWWQYUSWFP-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-2-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 188.13135 Da
Monoisotopic Mass: 2.0
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]+	189.13863	146.7
[M+Na]+	211.12057	157.9
[M+NH4]+	206.16517	152.0
[M+K]+	227.09451	148.0
[M-H]-	187.12407	142.6
[M+Na-2H]-	209.10602	151.1
[M]+	188.13080	146.3
[M]-	188.13190	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe