CID 166523

5-methyl-2-(1-methylbutyl)-5-propyl-1,3-dioxane

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCC(C)C1OCC(CO1)(C)CCC
InChI
InChI=1S/C13H26O2/c1-5-7-11(3)12-14-9-13(4,8-6-2)10-15-12/h11-12H,5-10H2,1-4H3
InChIKey
LODLFUCEWWWXPR-UHFFFAOYSA-N
Compound name
5-methyl-2-pentan-2-yl-5-propyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

330
Patents

214.19328 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.200556 153.5
[M+Na]+ 237.182498 157.8
[M-H]- 213.186004 157.4
[M+NH4]+ 232.227103 171.7
[M+K]+ 253.156438 159.3
[M+H-H2O]+ 197.190540 148.3
[M+HCOO]- 259.191481 170.0
[M+CH3COO]- 273.207131 190.2
[M+Na-2H]- 235.167946 157.9
[M]+ 214.19273142 154.8
[M]- 214.19382858 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe