CID 40002

51388-00-2

Structural Information

Molecular Formula

C₈H₁₈N₂

SMILES

C1CCCN(CC1)CCN

InChI

InChI=1S/C8H18N2/c9-5-8-10-6-3-1-2-4-7-10/h1-9H2

InChIKey

QHRBDFUMZORTQD-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 314
Patents: 142.147 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]+	143.15428	128.8
[M+Na]+	165.13622	130.9
[M-H]-	141.13972	130.5
[M+NH4]+	160.18082	146.8
[M+K]+	181.11016	133.9
[M+H-H2O]+	125.14426	122.0
[M+HCOO]-	187.14520	147.7
[M+CH3COO]-	201.16085	178.3
[M+Na-2H]-	163.12167	133.6
[M]+	142.14645	119.9
[M]-	142.14755	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe