CID 3060702

78219-79-1

Structural Information

Molecular Formula
C13H24O3
SMILES
CCCCCC12OCC(CO1)(CO2)C(C)C
InChI
InChI=1S/C13H24O3/c1-4-5-6-7-13-14-8-12(9-15-13,10-16-13)11(2)3/h11H,4-10H2,1-3H3
InChIKey
UNGGCBFMTPPGFF-UHFFFAOYSA-N
Compound name
1-pentyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.17255 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 156.0
[M+Na]+ 251.16177 165.2
[M+NH4]+ 246.20637 168.4
[M+K]+ 267.13571 155.7
[M-H]- 227.16527 157.5
[M+Na-2H]- 249.14722 154.3
[M]+ 228.17200 158.1
[M]- 228.17310 158.1
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.