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

literature stripe

Patent stripe

patents stripe