CID 3053996

2,6,7-trioxabicyclo(2.2.2)octane, 1,4-dibutyl-

Structural Information

Molecular Formula
C13H24O3
SMILES
CCCCC12COC(OC1)(OC2)CCCC
InChI
InChI=1S/C13H24O3/c1-3-5-7-12-9-14-13(15-10-12,16-11-12)8-6-4-2/h3-11H2,1-2H3
InChIKey
RGVKKPSIJLTRCD-UHFFFAOYSA-N
Compound name
1,4-dibutyl-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 152.9
[M+Na]+ 251.16177 156.8
[M-H]- 227.16527 151.1
[M+NH4]+ 246.20637 175.1
[M+K]+ 267.13571 158.4
[M+H-H2O]+ 211.16981 147.2
[M+HCOO]- 273.17075 161.2
[M+CH3COO]- 287.18640 163.0
[M+Na-2H]- 249.14722 166.7
[M]+ 228.17200 159.5
[M]- 228.17310 159.5
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.