CID 95669

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

Structural Information

Molecular Formula
C9H18O3
SMILES
CCC1OC(OC(O1)CC)CC
InChI
InChI=1S/C9H18O3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3
InChIKey
GYBGKXFOKOSPLS-UHFFFAOYSA-N
Compound name
2,4,6-triethyl-1,3,5-trioxane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

84
Patents

174.1256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.132876 140.4
[M+Na]+ 197.114818 146.8
[M-H]- 173.118324 145.6
[M+NH4]+ 192.159423 157.2
[M+K]+ 213.088758 149.8
[M+H-H2O]+ 157.122860 135.1
[M+HCOO]- 219.123801 158.4
[M+CH3COO]- 233.139451 181.3
[M+Na-2H]- 195.100266 147.1
[M]+ 174.12505142 143.0
[M]- 174.12614858 143.0
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