CID 155970217

2-ethynyl-7-oxabicyclo[2.2.1]heptane

Structural Information

Molecular Formula
C8H10O
SMILES
C#CC1CC2CCC1O2
InChI
InChI=1S/C8H10O/c1-2-6-5-7-3-4-8(6)9-7/h1,6-8H,3-5H2
InChIKey
PCCVWRUEIPVQLB-UHFFFAOYSA-N
Compound name
2-ethynyl-7-oxabicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

122.073166 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.08044 124.2
[M+Na]+ 145.06238 135.4
[M-H]- 121.06589 126.4
[M+NH4]+ 140.10699 147.8
[M+K]+ 161.03632 131.0
[M+H-H2O]+ 105.07043 114.4
[M+HCOO]- 167.07137 140.0
[M+CH3COO]- 181.08702 137.3
[M+Na-2H]- 143.04783 129.0
[M]+ 122.07262 118.5
[M]- 122.07371 118.5
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