CID 80373

1,3-dioxane-5,5-dimethanol

Structural Information

Molecular Formula
C6H12O4
SMILES
C1C(COCO1)(CO)CO
InChI
InChI=1S/C6H12O4/c7-1-6(2-8)3-9-5-10-4-6/h7-8H,1-5H2
InChIKey
ZTISUHQLYYPYFA-UHFFFAOYSA-N
Compound name
[5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

933
Patents

148.07356 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 129.0
[M+Na]+ 171.06278 134.5
[M-H]- 147.06628 130.8
[M+NH4]+ 166.10738 147.9
[M+K]+ 187.03672 136.4
[M+H-H2O]+ 131.07082 124.7
[M+HCOO]- 193.07176 146.2
[M+CH3COO]- 207.08741 166.0
[M+Na-2H]- 169.04823 138.1
[M]+ 148.07301 127.2
[M]- 148.07411 127.2
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