CID 524215

4-ethynylcyclohex-1-ene

Structural Information

Molecular Formula

C₈H₁₀

SMILES

C#CC1CCC=CC1

InChI

InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,3-4,8H,5-7H2

InChIKey

ATMSQOAHGUFOMY-UHFFFAOYSA-N

Compound name

4-ethynylcyclohexene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 106.07825 Da
Monoisotopic Mass: 2.3
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]+	107.085526	121.0
[M+Na]+	129.067468	130.0
[M-H]-	105.070974	123.0
[M+NH4]+	124.112073	141.5
[M+K]+	145.041408	126.4
[M+H-H2O]+	89.075510	110.2
[M+HCOO]-	151.076451	137.7
[M+CH3COO]-	165.092101	177.1
[M+Na-2H]-	127.052916	127.2
[M]+	106.07770142	112.3
[M]-	106.07879858	112.3

Literature stripe

literature stripe

Patent stripe

patents stripe