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 145.8
[M+Na]+ 223.16685 151.5
[M-H]- 199.17035 150.3
[M+NH4]+ 218.21145 166.7
[M+K]+ 239.14079 153.7
[M+H-H2O]+ 183.17489 141.9
[M+HCOO]- 245.17583 162.7
[M+CH3COO]- 259.19148 186.9
[M+Na-2H]- 221.15230 152.2
[M]+ 200.17708 147.2
[M]- 200.17818 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