CID 75453

2,4,6-tripropyl-1,3,5-trioxane

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCC1OC(OC(O1)CCC)CCC
InChI
InChI=1S/C12H24O3/c1-4-7-10-13-11(8-5-2)15-12(14-10)9-6-3/h10-12H,4-9H2,1-3H3
InChIKey
OXSRKPVVVMMMER-UHFFFAOYSA-N
Compound name
2,4,6-tripropyl-1,3,5-trioxane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

84
Patents

216.17255 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.17983 154.7
[M+Na]+ 239.16177 159.9
[M-H]- 215.16527 159.4
[M+NH4]+ 234.20637 169.8
[M+K]+ 255.13571 162.1
[M+H-H2O]+ 199.16981 148.8
[M+HCOO]- 261.17075 171.7
[M+CH3COO]- 275.18640 190.3
[M+Na-2H]- 237.14722 159.8
[M]+ 216.17200 158.4
[M]- 216.17310 158.4
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.