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
1
Annotation Hits

0
References

15
Patents

160.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 135.6
[M+Na]+ 183.09916 142.4
[M-H]- 159.10266 141.0
[M+NH4]+ 178.14376 152.9
[M+K]+ 199.07310 145.6
[M+H-H2O]+ 143.10720 130.5
[M+HCOO]- 205.10814 153.9
[M+CH3COO]- 219.12379 178.2
[M+Na-2H]- 181.08461 142.9
[M]+ 160.10939 137.8
[M]- 160.11049 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