CID 4180364

1,3-dihydroxyacetone dimer

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

4
Annotation Hits: 0
References: 1258
Patents: 180.06339 Da
Monoisotopic Mass: -3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.07067	134.1
[M+Na]+	203.05261	142.1
[M+NH4]+	198.09721	142.3
[M+K]+	219.02655	137.3
[M-H]-	179.05611	134.4
[M+Na-2H]-	201.03806	138.0
[M]+	180.06284	135.2
[M]-	180.06394	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe