CID 3077350

4-(2-cyclohexen-1-yl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane

Structural Information

Molecular Formula
C19H20O3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4CCCC=C4
InChI
InChI=1S/C19H20O3/c1-2-15-8-10-17(11-9-15)19-20-12-18(13-21-19,14-22-19)16-6-4-3-5-7-16/h1,4,6,8-11,16H,3,5,7,12-14H2
InChIKey
VBIOYNSVWBRKEF-UHFFFAOYSA-N
Compound name
4-cyclohex-2-en-1-yl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.14124 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14852 178.1
[M+Na]+ 319.13046 190.6
[M+NH4]+ 314.17506 187.4
[M+K]+ 335.10440 176.0
[M-H]- 295.13396 176.1
[M+Na-2H]- 317.11591 177.6
[M]+ 296.14069 179.1
[M]- 296.14179 179.1
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.