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

12
Patents

298.1569 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.164176 161.9
[M+Na]+ 321.146118 170.2
[M-H]- 297.149624 164.1
[M+NH4]+ 316.190723 178.6
[M+K]+ 337.120058 161.1
[M+H-H2O]+ 281.154160 147.8
[M+HCOO]- 343.155101 163.8
[M+CH3COO]- 357.170751 169.7
[M+Na-2H]- 319.131566 171.6
[M]+ 298.15635142 156.3
[M]- 298.15744858 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