CID 79739

2-methyl-1,3-dioxane-5,5-dimethanol

Structural Information

Molecular Formula
C7H14O4
SMILES
CC1OCC(CO1)(CO)CO
InChI
InChI=1S/C7H14O4/c1-6-10-4-7(2-8,3-9)5-11-6/h6,8-9H,2-5H2,1H3
InChIKey
QYSOFXYWZFPSCB-UHFFFAOYSA-N
Compound name
[5-(hydroxymethyl)-2-methyl-1,3-dioxan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

162.0892 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.096476 133.1
[M+Na]+ 185.078418 139.2
[M-H]- 161.081924 135.1
[M+NH4]+ 180.123023 151.8
[M+K]+ 201.052358 140.8
[M+H-H2O]+ 145.086460 128.9
[M+HCOO]- 207.087401 149.9
[M+CH3COO]- 221.103051 170.3
[M+Na-2H]- 183.063866 141.0
[M]+ 162.08865142 132.1
[M]- 162.08974858 132.1
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