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

16
Patents

136.08882 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 126.2
[M+Na]+ 159.078038 136.2
[M-H]- 135.081544 128.1
[M+NH4]+ 154.122643 147.8
[M+K]+ 175.051978 131.6
[M+H-H2O]+ 119.086080 116.1
[M+HCOO]- 181.087021 139.9
[M+CH3COO]- 195.102671 138.5
[M+Na-2H]- 157.063486 132.0
[M]+ 136.08827142 118.9
[M]- 136.08936858 118.9
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