CID 175723

1-cyclohexyl-4-phenylbicycloorthocarboxylate

Structural Information

Molecular Formula
C17H22O3
SMILES
C1CCC(CC1)C23OCC(CO2)(CO3)C4=CC=CC=C4
InChI
InChI=1S/C17H22O3/c1-3-7-14(8-4-1)16-11-18-17(19-12-16,20-13-16)15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2
InChIKey
QMPXQFADHDLNMF-UHFFFAOYSA-N
Compound name
1-cyclohexyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1569 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 164.4
[M+Na]+ 297.14612 176.4
[M+NH4]+ 292.19072 178.5
[M+K]+ 313.12006 165.0
[M-H]- 273.14962 171.0
[M+Na-2H]- 295.13157 167.2
[M]+ 274.15635 168.5
[M]- 274.15745 168.5
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.