CID 95889

2-hexyl-5-methyl-5-propyl-1,3-dioxane

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCCCC1OCC(CO1)(C)CCC
InChI
InChI=1S/C14H28O2/c1-4-6-7-8-9-13-15-11-14(3,10-5-2)12-16-13/h13H,4-12H2,1-3H3
InChIKey
OWXIHERLFLAGCP-UHFFFAOYSA-N
Compound name
2-hexyl-5-methyl-5-propyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 157.7
[M+Na]+ 251.198138 161.8
[M-H]- 227.201644 161.2
[M+NH4]+ 246.242743 175.3
[M+K]+ 267.172078 162.6
[M+H-H2O]+ 211.206180 152.1
[M+HCOO]- 273.207121 174.8
[M+CH3COO]- 287.222771 192.3
[M+Na-2H]- 249.183586 162.7
[M]+ 228.20837142 159.9
[M]- 228.20946858 159.9
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.