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]+ 235.13288 147.9
[M+Na]+ 257.11482 153.0
[M-H]- 233.11832 149.8
[M+NH4]+ 252.15942 169.6
[M+K]+ 273.08876 154.1
[M+H-H2O]+ 217.12286 140.5
[M+HCOO]- 279.12380 157.7
[M+CH3COO]- 293.13945 158.9
[M+Na-2H]- 255.10027 163.2
[M]+ 234.12505 152.5
[M]- 234.12615 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.