CID 238102

34608-41-8

Structural Information

Molecular Formula

C₁₂H₂₂N₂

SMILES

C1CCCN(CC1)C2=NCCCCC2

InChI

InChI=1S/C12H22N2/c1-2-7-11-14(10-6-1)12-8-4-3-5-9-13-12/h1-11H2

InChIKey

FWCBVOXJYYZVQD-UHFFFAOYSA-N

Compound name

7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 194.1783 Da
Monoisotopic Mass: 1.6
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]+	195.185576	149.4
[M+Na]+	217.167518	151.9
[M-H]-	193.171024	153.9
[M+NH4]+	212.212123	162.3
[M+K]+	233.141458	153.2
[M+H-H2O]+	177.175560	141.8
[M+HCOO]-	239.176501	162.5
[M+CH3COO]-	253.192151	157.6
[M+Na-2H]-	215.152966	152.1
[M]+	194.17775142	138.3
[M]-	194.17884858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe