CID 13437414

2-(benzylamino)-2-methylpropanenitrile

Structural Information

Molecular Formula

C₁₁H₁₄N₂

SMILES

CC(C)(C#N)NCC1=CC=CC=C1

InChI

InChI=1S/C11H14N2/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3

InChIKey

HBTDFZYBFUTDRP-UHFFFAOYSA-N

Compound name

2-(benzylamino)-2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 174.11569 Da
Monoisotopic Mass: 1.7
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]+	175.12297	143.9
[M+Na]+	197.10491	152.1
[M-H]-	173.10841	146.8
[M+NH4]+	192.14951	161.7
[M+K]+	213.07885	149.1
[M+H-H2O]+	157.11295	131.5
[M+HCOO]-	219.11389	163.5
[M+CH3COO]-	233.12954	195.8
[M+Na-2H]-	195.09036	150.8
[M]+	174.11514	138.1
[M]-	174.11624	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe