CID 228780

Nsc21906

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCCCCCC1OC(CC(O1)C)C
InChI
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14-15-12(2)11-13(3)16-14/h12-14H,4-11H2,1-3H3
InChIKey
ZXUGODBUCOFIFE-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-octyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 159.4
[M+Na]+ 251.198138 163.6
[M-H]- 227.201644 163.0
[M+NH4]+ 246.242743 175.4
[M+K]+ 267.172078 164.0
[M+H-H2O]+ 211.206180 153.2
[M+HCOO]- 273.207121 176.5
[M+CH3COO]- 287.222771 193.9
[M+Na-2H]- 249.183586 162.5
[M]+ 228.20837142 161.7
[M]- 228.20946858 161.7
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.