CID 109476

4,4,6-trimethyl-alpha-propyl-1,3-dioxane-2-propanol

Structural Information

Molecular Formula
C13H26O3
SMILES
CCCC(CCC1OC(CC(O1)(C)C)C)O
InChI
InChI=1S/C13H26O3/c1-5-6-11(14)7-8-12-15-10(2)9-13(3,4)16-12/h10-12,14H,5-9H2,1-4H3
InChIKey
PGJWDNHHHKORMH-UHFFFAOYSA-N
Compound name
1-(4,4,6-trimethyl-1,3-dioxan-2-yl)hexan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.195476 156.7
[M+Na]+ 253.177418 161.5
[M-H]- 229.180924 159.5
[M+NH4]+ 248.222023 173.8
[M+K]+ 269.151358 162.6
[M+H-H2O]+ 213.185460 151.8
[M+HCOO]- 275.186401 171.8
[M+CH3COO]- 289.202051 190.9
[M+Na-2H]- 251.162866 160.0
[M]+ 230.18765142 158.0
[M]- 230.18874858 158.0
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.