CID 69852

2-ethyl-5,5-dimethyl-1,3-dioxane

Structural Information

Molecular Formula
C8H16O2
SMILES
CCC1OCC(CO1)(C)C
InChI
InChI=1S/C8H16O2/c1-4-7-9-5-8(2,3)6-10-7/h7H,4-6H2,1-3H3
InChIKey
QSHOOPIYPOINNH-UHFFFAOYSA-N
Compound name
2-ethyl-5,5-dimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

59
Patents

144.11504 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 129.6
[M+Na]+ 167.10426 136.3
[M-H]- 143.10776 134.4
[M+NH4]+ 162.14886 150.7
[M+K]+ 183.07820 138.7
[M+H-H2O]+ 127.11230 125.3
[M+HCOO]- 189.11324 148.8
[M+CH3COO]- 203.12889 174.2
[M+Na-2H]- 165.08971 138.0
[M]+ 144.11449 129.7
[M]- 144.11559 129.7
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.