CID 92988

Glyoxal trimer dihydrate

Structural Information

Molecular Formula

C₆H₁₀O₈

SMILES

C1(C(OC2C(O1)OC(C(O2)O)O)O)O

InChI

InChI=1S/C6H10O8/c7-1-2(8)12-6-5(11-1)13-3(9)4(10)14-6/h1-10H

InChIKey

BDSPTFQIOAEIII-UHFFFAOYSA-N

Compound name

2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 532
Patents: 210.03757 Da
Monoisotopic Mass: -2.6
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]+	211.044846	140.5
[M+Na]+	233.026788	147.0
[M-H]-	209.030294	142.5
[M+NH4]+	228.071393	152.3
[M+K]+	249.000728	150.4
[M+H-H2O]+	193.034830	135.5
[M+HCOO]-	255.035771	150.2
[M+CH3COO]-	269.051421	176.8
[M+Na-2H]-	231.012236	147.8
[M]+	210.03702142	139.9
[M]-	210.03811858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe