CID 95613

4,4,6-trimethyl-2-pentyl-1,3-dioxane

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCC1OC(CC(O1)(C)C)C
InChI
InChI=1S/C12H24O2/c1-5-6-7-8-11-13-10(2)9-12(3,4)14-11/h10-11H,5-9H2,1-4H3
InChIKey
PDQBOBGVXLUMTJ-UHFFFAOYSA-N
Compound name
4,4,6-trimethyl-2-pentyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

200.17763 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 147.5
[M+Na]+ 223.16685 153.4
[M-H]- 199.17035 151.9
[M+NH4]+ 218.21145 166.7
[M+K]+ 239.14079 154.8
[M+H-H2O]+ 183.17489 142.7
[M+HCOO]- 245.17583 165.3
[M+CH3COO]- 259.19148 187.5
[M+Na-2H]- 221.15230 153.1
[M]+ 200.17708 149.4
[M]- 200.17818 149.4
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.