CID 3065694

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

Structural Information

Molecular Formula
C18H22O3
SMILES
CCCCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C18H22O3/c1-3-5-6-11-17-12-19-18(20-13-17,21-14-17)16-9-7-15(4-2)8-10-16/h2,7-10H,3,5-6,11-14H2,1H3
InChIKey
MCVGRCRCHYKXQU-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

286.1569 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 162.5
[M+Na]+ 309.14612 172.2
[M-H]- 285.14962 163.0
[M+NH4]+ 304.19072 180.5
[M+K]+ 325.12006 164.4
[M+H-H2O]+ 269.15416 149.8
[M+HCOO]- 331.15510 167.3
[M+CH3COO]- 345.17075 171.3
[M+Na-2H]- 307.13157 173.7
[M]+ 286.15635 162.7
[M]- 286.15745 162.7
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