CID 83288

2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)CCC1(OCC(CO1)(C)C)C
InChI
InChI=1S/C12H24O2/c1-10(2)6-7-12(5)13-8-11(3,4)9-14-12/h10H,6-9H2,1-5H3
InChIKey
KJWBXOPQYZIDPU-UHFFFAOYSA-N
Compound name
2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

200.17763 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 145.8
[M+Na]+ 223.166848 151.5
[M-H]- 199.170354 150.3
[M+NH4]+ 218.211453 166.7
[M+K]+ 239.140788 153.7
[M+H-H2O]+ 183.174890 141.9
[M+HCOO]- 245.175831 162.7
[M+CH3COO]- 259.191481 186.9
[M+Na-2H]- 221.152296 152.2
[M]+ 200.17708142 147.2
[M]- 200.17817858 147.2
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