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

4
Patents

136.08882 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 128.6
[M+Na]+ 159.078038 138.1
[M-H]- 135.081544 126.5
[M+NH4]+ 154.122643 153.0
[M+K]+ 175.051978 130.6
[M+H-H2O]+ 119.086080 119.3
[M+HCOO]- 181.087021 136.4
[M+CH3COO]- 195.102671 139.5
[M+Na-2H]- 157.063486 140.9
[M]+ 136.08827142 124.3
[M]- 136.08936858 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

patents stripe