CID 4180364

2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

Structural Information

Molecular Formula
C6H12O6
SMILES
C1C(OCC(O1)(CO)O)(CO)O
InChI
InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2
InChIKey
KEQUNHIAUQQPAC-UHFFFAOYSA-N
Compound name
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1406
Patents

180.06339 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.070666 134.3
[M+Na]+ 203.052608 140.7
[M-H]- 179.056114 134.0
[M+NH4]+ 198.097213 152.7
[M+K]+ 219.026548 142.1
[M+H-H2O]+ 163.060650 131.2
[M+HCOO]- 225.061591 148.7
[M+CH3COO]- 239.077241 167.0
[M+Na-2H]- 201.038056 143.4
[M]+ 180.06284142 132.9
[M]- 180.06393858 132.9
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