CID 61687452

1-(but-3-yn-1-yl)azocane hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₉N

SMILES

C#CCCN1CCCCCCC1

InChI

InChI=1S/C11H19N/c1-2-3-9-12-10-7-5-4-6-8-11-12/h1H,3-11H2

InChIKey

JWTZPMAACDPAJS-UHFFFAOYSA-N

Compound name

1-but-3-ynylazocane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 165.15175 Da
Monoisotopic Mass: 2.6
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]+	166.159026	141.3
[M+Na]+	188.140968	145.9
[M-H]-	164.144474	141.5
[M+NH4]+	183.185573	149.0
[M+K]+	204.114908	145.2
[M+H-H2O]+	148.149010	135.0
[M+HCOO]-	210.149951	147.2
[M+CH3COO]-	224.165601	224.3
[M+Na-2H]-	186.126416	141.7
[M]+	165.15120142	137.1
[M]-	165.15229858	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe