CID 70302

3-perhydroazepin-1-ylpropiononitrile

Structural Information

Molecular Formula

C₉H₁₆N₂

SMILES

C1CCCN(CC1)CCC#N

InChI

InChI=1S/C9H16N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-5,7-9H2

InChIKey

GDQLRKPUJAWNNP-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 36
Patents: 152.13135 Da
Monoisotopic Mass: 1.2
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]+	153.138626	126.8
[M+Na]+	175.120568	131.7
[M-H]-	151.124074	128.8
[M+NH4]+	170.165173	143.1
[M+K]+	191.094508	133.2
[M+H-H2O]+	135.128610	114.2
[M+HCOO]-	197.129551	142.1
[M+CH3COO]-	211.145201	190.8
[M+Na-2H]-	173.106016	132.0
[M]+	152.13080142	116.1
[M]-	152.13189858	116.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe