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]+ 231.19548 156.7
[M+Na]+ 253.17742 161.5
[M-H]- 229.18092 159.5
[M+NH4]+ 248.22202 173.8
[M+K]+ 269.15136 162.6
[M+H-H2O]+ 213.18546 151.8
[M+HCOO]- 275.18640 171.8
[M+CH3COO]- 289.20205 190.9
[M+Na-2H]- 251.16287 160.0
[M]+ 230.18765 158.0
[M]- 230.18875 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.