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
1
Annotation Hits

0
References

3
Patents

200.17763 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 147.1
[M+Na]+ 223.16685 157.8
[M+NH4]+ 218.21145 158.1
[M+K]+ 239.14079 149.1
[M-H]- 199.17035 151.4
[M+Na-2H]- 221.15230 153.3
[M]+ 200.17708 150.2
[M]- 200.17818 150.2
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