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
1
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]+ 229.21620 157.2
[M+Na]+ 251.19814 167.8
[M+NH4]+ 246.24274 166.6
[M+K]+ 267.17208 159.2
[M-H]- 227.20164 161.6
[M+Na-2H]- 249.18359 161.6
[M]+ 228.20837 160.1
[M]- 228.20947 160.1
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.