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

85
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

literature stripe

Patent stripe

patents stripe