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
3
Annotation Hits

0
References

2
Patents

200.17763 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 147.5
[M+Na]+ 223.166848 153.4
[M-H]- 199.170354 151.9
[M+NH4]+ 218.211453 166.7
[M+K]+ 239.140788 154.8
[M+H-H2O]+ 183.174890 142.7
[M+HCOO]- 245.175831 165.3
[M+CH3COO]- 259.191481 187.5
[M+Na-2H]- 221.152296 153.1
[M]+ 200.17708142 149.4
[M]- 200.17817858 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

patents stripe