CID 61687618

1-(but-3-yn-1-yl)azepane

Structural Information

Molecular Formula

C₁₀H₁₇N

SMILES

C#CCCN1CCCCCC1

InChI

InChI=1S/C10H17N/c1-2-3-8-11-9-6-4-5-7-10-11/h1H,3-10H2

InChIKey

OQBUHCAAQPHPCG-UHFFFAOYSA-N

Compound name

1-but-3-ynylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 151.1361 Da
Monoisotopic Mass: 2.0
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]+	152.14338	126.6
[M+Na]+	174.12532	131.8
[M-H]-	150.12882	127.5
[M+NH4]+	169.16992	142.7
[M+K]+	190.09926	132.0
[M+H-H2O]+	134.13336	114.9
[M+HCOO]-	196.13430	139.7
[M+CH3COO]-	210.14995	187.1
[M+Na-2H]-	172.11077	131.0
[M]+	151.13555	115.4
[M]-	151.13665	115.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.