CID 70615

Ethyl hydrogen malonate

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

CCOC(=O)CC(=O)O

InChI

InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)

InChIKey

HGINADPHJQTSKN-UHFFFAOYSA-N

Compound name

3-ethoxy-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 5785
Patents: 132.04225 Da
Monoisotopic Mass: 0.3
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]+	133.04953	125.4
[M+Na]+	155.03147	134.1
[M+NH4]+	150.07607	131.4
[M+K]+	171.00541	131.3
[M-H]-	131.03497	122.5
[M+Na-2H]-	153.01692	127.3
[M]+	132.04170	125.3
[M]-	132.04280	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe