CID 41164

54714-50-0

Structural Information

Molecular Formula

C₈H₁₄N₂

SMILES

C1CCCN(CC1)CC#N

InChI

InChI=1S/C8H14N2/c9-5-8-10-6-3-1-2-4-7-10/h1-4,6-8H2

InChIKey

OHKGIEVCPHMZKY-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
Patents: 138.11569 Da
Monoisotopic Mass: 1.3
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]+	139.122966	123.1
[M+Na]+	161.104908	128.3
[M-H]-	137.108414	125.2
[M+NH4]+	156.149513	139.8
[M+K]+	177.078848	130.1
[M+H-H2O]+	121.112950	110.6
[M+HCOO]-	183.113891	138.6
[M+CH3COO]-	197.129541	188.2
[M+Na-2H]-	159.090356	128.7
[M]+	138.11514142	112.0
[M]-	138.11623858	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe