CID 57483115

Schembl3398881

Structural Information

Molecular Formula

C₆H₁₄O₅

SMILES

C(CO)C(O)OC(CCO)O

InChI

InChI=1S/C6H14O5/c7-3-1-5(9)11-6(10)2-4-8/h5-10H,1-4H2

InChIKey

CCUSSXRRNRRZLG-UHFFFAOYSA-N

Compound name

1-(1,3-dihydroxypropoxy)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 78
Patents: 166.08412 Da
Monoisotopic Mass: -1.6
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]+	167.09140	136.4
[M+Na]+	189.07334	141.2
[M-H]-	165.07684	130.8
[M+NH4]+	184.11794	153.9
[M+K]+	205.04728	140.6
[M+H-H2O]+	149.08138	131.8
[M+HCOO]-	211.08232	153.2
[M+CH3COO]-	225.09797	168.8
[M+Na-2H]-	187.05879	138.7
[M]+	166.08357	135.9
[M]-	166.08467	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe