CID 176087

Brn 3624500

Structural Information

Molecular Formula
C19H22O3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4CCCCC4
InChI
InChI=1S/C19H22O3/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/h1,8-11,16H,3-7,12-14H2
InChIKey
CSIFPTAATWHCSL-UHFFFAOYSA-N
Compound name
4-cyclohexyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

298.1569 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 161.9
[M+Na]+ 321.14612 170.2
[M-H]- 297.14962 164.1
[M+NH4]+ 316.19072 178.6
[M+K]+ 337.12006 161.1
[M+H-H2O]+ 281.15416 147.8
[M+HCOO]- 343.15510 163.8
[M+CH3COO]- 357.17075 169.7
[M+Na-2H]- 319.13157 171.6
[M]+ 298.15635 156.3
[M]- 298.15745 156.3
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