CID 70263

Ethynylcyclohexane

Structural Information

Molecular Formula

C₈H₁₂

SMILES

C#CC1CCCCC1

InChI

InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h1,8H,3-7H2

InChIKey

SSDZYLQUYMOSAK-UHFFFAOYSA-N

Compound name

ethynylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3470
Patents: 108.0939 Da
Monoisotopic Mass: 3.1
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]+	109.10118	121.8
[M+Na]+	131.08312	129.9
[M-H]-	107.08662	123.7
[M+NH4]+	126.12772	142.2
[M+K]+	147.05706	126.5
[M+H-H2O]+	91.091160	111.2
[M+HCOO]-	153.09210	137.3
[M+CH3COO]-	167.10775	177.5
[M+Na-2H]-	129.06857	127.3
[M]+	108.09335	111.9
[M]-	108.09445	111.9

Literature stripe

literature stripe

Patent stripe

patents stripe