CID 83287

2,5,5-trimethyl-2-pentyl-1,3-dioxane

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCC1(OCC(CO1)(C)C)C
InChI
InChI=1S/C12H24O2/c1-5-6-7-8-12(4)13-9-11(2,3)10-14-12/h5-10H2,1-4H3
InChIKey
KZEIODCBVDXZSW-UHFFFAOYSA-N
Compound name
2,5,5-trimethyl-2-pentyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
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 145.5
[M+Na]+ 223.166848 151.5
[M-H]- 199.170354 150.0
[M+NH4]+ 218.211453 166.4
[M+K]+ 239.140788 153.2
[M+H-H2O]+ 183.174890 141.3
[M+HCOO]- 245.175831 163.4
[M+CH3COO]- 259.191481 186.1
[M+Na-2H]- 221.152296 153.1
[M]+ 200.17708142 147.5
[M]- 200.17817858 147.5
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