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]+ 275.164176 154.9
[M+Na]+ 297.146118 157.0
[M-H]- 273.149624 158.5
[M+NH4]+ 292.190723 174.0
[M+K]+ 313.120058 157.5
[M+H-H2O]+ 257.154160 145.3
[M+HCOO]- 319.155101 160.8
[M+CH3COO]- 333.170751 163.9
[M+Na-2H]- 295.131566 167.4
[M]+ 274.15635142 153.5
[M]- 274.15744858 153.5
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.