CID 80061

5960-99-6

Structural Information

Molecular Formula

C₁₁H₂₂N₂

SMILES

C1CCC(=NCC1)CCCCCN

InChI

InChI=1S/C11H22N2/c12-9-5-1-3-7-11-8-4-2-6-10-13-11/h1-10,12H2

InChIKey

WKYSBZBUEASENO-UHFFFAOYSA-N

Compound name

5-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentan-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 182.1783 Da
Monoisotopic Mass: 0.8
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]+	183.185576	140.2
[M+Na]+	205.167518	142.1
[M-H]-	181.171024	141.7
[M+NH4]+	200.212123	156.7
[M+K]+	221.141458	144.2
[M+H-H2O]+	165.175560	132.9
[M+HCOO]-	227.176501	159.5
[M+CH3COO]-	241.192151	186.5
[M+Na-2H]-	203.152966	144.4
[M]+	182.17775142	133.7
[M]-	182.17884858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe