CID 54289684

3-(prop-2-yn-1-yl)oxane

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C#CCC1CCCOC1

InChI

InChI=1S/C8H12O/c1-2-4-8-5-3-6-9-7-8/h1,8H,3-7H2

InChIKey

TZRJTEZSBHHESH-UHFFFAOYSA-N

Compound name

3-prop-2-ynyloxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 124.08881 Da
Monoisotopic Mass: 1.4
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]+	125.09609	122.1
[M+Na]+	147.07803	130.2
[M-H]-	123.08153	124.3
[M+NH4]+	142.12263	140.7
[M+K]+	163.05197	128.3
[M+H-H2O]+	107.08607	111.1
[M+HCOO]-	169.08701	137.0
[M+CH3COO]-	183.10266	179.1
[M+Na-2H]-	145.06348	128.7
[M]+	124.08826	114.1
[M]-	124.08936	114.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.