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]+ 229.179826 152.9
[M+Na]+ 251.161768 156.8
[M-H]- 227.165274 151.1
[M+NH4]+ 246.206373 175.1
[M+K]+ 267.135708 158.4
[M+H-H2O]+ 211.169810 147.2
[M+HCOO]- 273.170751 161.2
[M+CH3COO]- 287.186401 163.0
[M+Na-2H]- 249.147216 166.7
[M]+ 228.17200142 159.5
[M]- 228.17309858 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.