CID 11971169

Einecs 299-798-3

Structural Information

Molecular Formula
C17H34O3
SMILES
CC1CC(OC(O1)CC(C)CCCC(C)(C)OC)(C)C
InChI
InChI=1S/C17H34O3/c1-13(9-8-10-16(3,4)18-7)11-15-19-14(2)12-17(5,6)20-15/h13-15H,8-12H2,1-7H3
InChIKey
VIAPDHDJLSUQKQ-UHFFFAOYSA-N
Compound name
2-(6-methoxy-2,6-dimethylheptyl)-4,4,6-trimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.2508 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.258076 172.0
[M+Na]+ 309.240018 176.1
[M-H]- 285.243524 175.8
[M+NH4]+ 304.284623 187.8
[M+K]+ 325.213958 177.7
[M+H-H2O]+ 269.248060 167.1
[M+HCOO]- 331.249001 185.9
[M+CH3COO]- 345.264651 205.9
[M+Na-2H]- 307.225466 175.0
[M]+ 286.25025142 176.3
[M]- 286.25134858 176.3
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

No patent data available for this compound.