CID 242855

Ethoxycarbonylmethoxy-acetic acid ethyl ester

Structural Information

Molecular Formula

C₈H₁₄O₅

SMILES

CCOC(=O)COCC(=O)OCC

InChI

InChI=1S/C8H14O5/c1-3-12-7(9)5-11-6-8(10)13-4-2/h3-6H2,1-2H3

InChIKey

HXRSYRRQEGJNQW-UHFFFAOYSA-N

Compound name

ethyl 2-(2-ethoxy-2-oxoethoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 190.08412 Da
Monoisotopic Mass: 0.7
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]+	191.09140	139.9
[M+Na]+	213.07334	146.4
[M-H]-	189.07684	140.0
[M+NH4]+	208.11794	159.5
[M+K]+	229.04728	147.9
[M+H-H2O]+	173.08138	134.6
[M+HCOO]-	235.08232	162.7
[M+CH3COO]-	249.09797	181.7
[M+Na-2H]-	211.05879	143.6
[M]+	190.08357	146.4
[M]-	190.08467	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe