CID 72213403

2-ethynyl-1,4-dioxane

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

C#CC1COCCO1

InChI

InChI=1S/C6H8O2/c1-2-6-5-7-3-4-8-6/h1,6H,3-5H2

InChIKey

SAVQFCUQQSRSGW-UHFFFAOYSA-N

Compound name

2-ethynyl-1,4-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 112.05243 Da
Monoisotopic Mass: -0.1
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]+	113.05971	114.7
[M+Na]+	135.04165	123.6
[M-H]-	111.04515	117.7
[M+NH4]+	130.08625	132.6
[M+K]+	151.01559	123.7
[M+H-H2O]+	95.049690	103.8
[M+HCOO]-	157.05063	129.6
[M+CH3COO]-	171.06628	175.5
[M+Na-2H]-	133.02710	123.3
[M]+	112.05188	107.9
[M]-	112.05298	107.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe