CID 295972

2-methyl-malonic acid monoethyl ester

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

CCOC(=O)C(C)C(=O)O

InChI

InChI=1S/C6H10O4/c1-3-10-6(9)4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)

InChIKey

REGOCDRDNZNRMC-UHFFFAOYSA-N

Compound name

3-ethoxy-2-methyl-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 387
Patents: 146.0579 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]+	147.065176	128.7
[M+Na]+	169.047118	135.4
[M-H]-	145.050624	127.8
[M+NH4]+	164.091723	149.3
[M+K]+	185.021058	136.4
[M+H-H2O]+	129.055160	124.3
[M+HCOO]-	191.056101	149.4
[M+CH3COO]-	205.071751	172.6
[M+Na-2H]-	167.032566	131.6
[M]+	146.05735142	130.5
[M]-	146.05844858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe