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 162.3
[M+Na]+ 319.13046 171.6
[M-H]- 295.13396 164.9
[M+NH4]+ 314.17506 179.2
[M+K]+ 335.10440 162.4
[M+H-H2O]+ 279.13850 148.1
[M+HCOO]- 341.13944 165.5
[M+CH3COO]- 355.15509 170.6
[M+Na-2H]- 317.11591 172.7
[M]+ 296.14069 157.9
[M]- 296.14179 157.9
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

No patent data available for this compound.