CID 14502700

2-ethynylazepane hydrochloride

Structural Information

Molecular Formula

C₈H₁₃N

SMILES

C#CC1CCCCCN1

InChI

InChI=1S/C8H13N/c1-2-8-6-4-3-5-7-9-8/h1,8-9H,3-7H2

InChIKey

BEAUKNYCTBGPLF-UHFFFAOYSA-N

Compound name

2-ethynylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 123.1048 Da
Monoisotopic Mass: 1.1
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]+	124.112076	121.1
[M+Na]+	146.094018	126.5
[M-H]-	122.097524	121.0
[M+NH4]+	141.138623	137.5
[M+K]+	162.067958	126.6
[M+H-H2O]+	106.102060	109.8
[M+HCOO]-	168.103001	133.4
[M+CH3COO]-	182.118651	179.7
[M+Na-2H]-	144.079466	125.7
[M]+	123.10425142	107.6
[M]-	123.10534858	107.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.