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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.09610 126.2
[M+Na]+ 159.07804 136.2
[M-H]- 135.08154 128.1
[M+NH4]+ 154.12264 147.8
[M+K]+ 175.05198 131.6
[M+H-H2O]+ 119.08608 116.1
[M+HCOO]- 181.08702 139.9
[M+CH3COO]- 195.10267 138.5
[M+Na-2H]- 157.06349 132.0
[M]+ 136.08827 118.9
[M]- 136.08937 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