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

8
Patents

286.1569 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 162.5
[M+Na]+ 309.146118 172.2
[M-H]- 285.149624 163.0
[M+NH4]+ 304.190723 180.5
[M+K]+ 325.120058 164.4
[M+H-H2O]+ 269.154160 149.8
[M+HCOO]- 331.155101 167.3
[M+CH3COO]- 345.170751 171.3
[M+Na-2H]- 307.131566 173.7
[M]+ 286.15635142 162.7
[M]- 286.15744858 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