CID 311844

Diethyl bis(hydroxymethyl)malonate

Structural Information

Molecular Formula

C₉H₁₆O₆

SMILES

CCOC(=O)C(CO)(CO)C(=O)OCC

InChI

InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3

InChIKey

WIOHBOKEUIHYIC-UHFFFAOYSA-N

Compound name

diethyl 2,2-bis(hydroxymethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 671
Patents: 220.09468 Da
Monoisotopic Mass: -0.6
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]+	221.101956	147.7
[M+Na]+	243.083898	153.2
[M-H]-	219.087404	145.0
[M+NH4]+	238.128503	164.6
[M+K]+	259.057838	153.6
[M+H-H2O]+	203.091940	143.1
[M+HCOO]-	265.092881	165.8
[M+CH3COO]-	279.108531	182.1
[M+Na-2H]-	241.069346	150.8
[M]+	220.09413142	151.7
[M]-	220.09522858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe