CID 72208244

1363382-15-3

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC1(CCOCC1)C#C

InChI

InChI=1S/C8H12O/c1-3-8(2)4-6-9-7-5-8/h1H,4-7H2,2H3

InChIKey

FCECDEBZYQPIIW-UHFFFAOYSA-N

Compound name

4-ethynyl-4-methyloxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 124.08881 Da
Monoisotopic Mass: 1.5
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	122.5
[M+Na]+	147.07803	131.7
[M-H]-	123.08153	125.3
[M+NH4]+	142.12263	143.0
[M+K]+	163.05197	129.4
[M+H-H2O]+	107.08607	112.2
[M+HCOO]-	169.08701	137.4
[M+CH3COO]-	183.10266	178.7
[M+Na-2H]-	145.06348	130.0
[M]+	124.08826	114.8
[M]-	124.08936	114.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe