CID 155392

70637-03-5

Structural Information

Molecular Formula
C14H18O3
SMILES
CCCC12COC(OC1)(OC2)C3=CC=CC=C3
InChI
InChI=1S/C14H18O3/c1-2-8-13-9-15-14(16-10-13,17-11-13)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKey
PPVVLQQOTAKGFG-UHFFFAOYSA-N
Compound name
1-phenyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 147.9
[M+Na]+ 257.114818 153.0
[M-H]- 233.118324 149.8
[M+NH4]+ 252.159423 169.6
[M+K]+ 273.088758 154.1
[M+H-H2O]+ 217.122860 140.5
[M+HCOO]- 279.123801 157.7
[M+CH3COO]- 293.139451 158.9
[M+Na-2H]- 255.100266 163.2
[M]+ 234.12505142 152.5
[M]- 234.12614858 152.5
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.