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 157.7
[M+Na]+ 251.19814 161.8
[M-H]- 227.20164 161.2
[M+NH4]+ 246.24274 175.3
[M+K]+ 267.17208 162.6
[M+H-H2O]+ 211.20618 152.1
[M+HCOO]- 273.20712 174.8
[M+CH3COO]- 287.22277 192.3
[M+Na-2H]- 249.18359 162.7
[M]+ 228.20837 159.9
[M]- 228.20947 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.