CID 76663

3194-43-2

Structural Information

Molecular Formula

C₁₀H₁₈N₂

SMILES

C1CCCN(CC1)CCCC#N

InChI

InChI=1S/C10H18N2/c11-7-3-6-10-12-8-4-1-2-5-9-12/h1-6,8-10H2

InChIKey

OQPSAQBHEQYYMJ-UHFFFAOYSA-N

Compound name

4-(azepan-1-yl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 66
Patents: 166.147 Da
Monoisotopic Mass: 1.5
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]+	167.154276	130.6
[M+Na]+	189.136218	135.1
[M-H]-	165.139724	132.3
[M+NH4]+	184.180823	146.4
[M+K]+	205.110158	136.4
[M+H-H2O]+	149.144260	117.8
[M+HCOO]-	211.145201	145.6
[M+CH3COO]-	225.160851	193.4
[M+Na-2H]-	187.121666	135.3
[M]+	166.14645142	120.1
[M]-	166.14754858	120.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe