CID 547840

2,4-diethyl-6-methyl-1,3,5-trioxane

Structural Information

Molecular Formula
C8H16O3
SMILES
CCC1OC(OC(O1)CC)C
InChI
InChI=1S/C8H16O3/c1-4-7-9-6(3)10-8(5-2)11-7/h6-8H,4-5H2,1-3H3
InChIKey
SWBSXEDRNYINCU-UHFFFAOYSA-N
Compound name
2,4-diethyl-6-methyl-1,3,5-trioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

160.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 135.6
[M+Na]+ 183.099158 142.4
[M-H]- 159.102664 141.0
[M+NH4]+ 178.143763 152.9
[M+K]+ 199.073098 145.6
[M+H-H2O]+ 143.107200 130.5
[M+HCOO]- 205.108141 153.9
[M+CH3COO]- 219.123791 178.2
[M+Na-2H]- 181.084606 142.9
[M]+ 160.10939142 137.8
[M]- 160.11048858 137.8
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

patents stripe