CID 14278

5-hydroxymethyl-5-methyl-1,3-dioxane

Structural Information

Molecular Formula
C6H12O3
SMILES
CC1(COCOC1)CO
InChI
InChI=1S/C6H12O3/c1-6(2-7)3-8-5-9-4-6/h7H,2-5H2,1H3
InChIKey
XZDDZTGNCUMJHI-UHFFFAOYSA-N
Compound name
(5-methyl-1,3-dioxan-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

192
Patents

132.07864 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.08592 125.2
[M+Na]+ 155.06786 131.3
[M-H]- 131.07136 128.5
[M+NH4]+ 150.11246 145.7
[M+K]+ 171.04180 133.6
[M+H-H2O]+ 115.07590 121.0
[M+HCOO]- 177.07684 143.7
[M+CH3COO]- 191.09249 166.4
[M+Na-2H]- 153.05331 134.8
[M]+ 132.07809 123.8
[M]- 132.07919 123.8
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