CID 155820678

4-ethynyl-2-oxabicyclo[2.2.2]octane

Structural Information

Molecular Formula
C9H12O
SMILES
C#CC12CCC(CC1)OC2
InChI
InChI=1S/C9H12O/c1-2-9-5-3-8(4-6-9)10-7-9/h1,8H,3-7H2
InChIKey
UNRNQCGEERKPOU-UHFFFAOYSA-N
Compound name
4-ethynyl-2-oxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.08882 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.09610 128.6
[M+Na]+ 159.07804 138.1
[M-H]- 135.08154 126.5
[M+NH4]+ 154.12264 153.0
[M+K]+ 175.05198 130.6
[M+H-H2O]+ 119.08608 119.3
[M+HCOO]- 181.08702 136.4
[M+CH3COO]- 195.10267 139.5
[M+Na-2H]- 157.06349 140.9
[M]+ 136.08827 124.3
[M]- 136.08937 124.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.