CID 11970279

7-ethyl-3,4,5,6-tetrahydro-2h-azepine

Structural Information

Molecular Formula

C₈H₁₅N

SMILES

CCC1=NCCCCC1

InChI

InChI=1S/C8H15N/c1-2-8-6-4-3-5-7-9-8/h2-7H2,1H3

InChIKey

KOMGPNGZQBIGFV-UHFFFAOYSA-N

Compound name

7-ethyl-3,4,5,6-tetrahydro-2H-azepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 125.12045 Da
Monoisotopic Mass: 1.2
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]+	126.12773	121.9
[M+Na]+	148.10967	125.8
[M-H]-	124.11317	124.5
[M+NH4]+	143.15427	141.2
[M+K]+	164.08361	128.8
[M+H-H2O]+	108.11771	116.1
[M+HCOO]-	170.11865	141.8
[M+CH3COO]-	184.13430	174.3
[M+Na-2H]-	146.09512	128.5
[M]+	125.11990	116.1
[M]-	125.12100	116.1

Literature stripe

literature stripe

Patent stripe

patents stripe