CID 126970375

3-ethynyl-8-oxabicyclo[3.2.1]octane

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

C#CC1CC2CCC(C1)O2

InChI

InChI=1S/C9H12O/c1-2-7-5-8-3-4-9(6-7)10-8/h1,7-9H,3-6H2

InChIKey

VZUPYRQNNYWQIA-UHFFFAOYSA-N

Compound name

3-ethynyl-8-oxabicyclo[3.2.1]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 136.08882 Da
Monoisotopic Mass: 1.6
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]+	137.09610	131.5
[M+Na]+	159.07804	142.1
[M+NH4]+	154.12264	138.0
[M+K]+	175.05198	134.3
[M-H]-	135.08154	126.0
[M+Na-2H]-	157.06349	131.4
[M]+	136.08827	130.6
[M]-	136.08937	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe