CID 30720

21633-77-2

Structural Information

Molecular Formula

C₁₀H₁₆O₅

SMILES

CCC(=O)C(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C10H16O5/c1-4-7(11)8(9(12)14-5-2)10(13)15-6-3/h8H,4-6H2,1-3H3

InChIKey

DOYKFDRIECFSJW-UHFFFAOYSA-N

Compound name

diethyl 2-propanoylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 216.09978 Da
Monoisotopic Mass: 1.3
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]+	217.107056	147.4
[M+Na]+	239.088998	153.0
[M-H]-	215.092504	147.4
[M+NH4]+	234.133603	165.8
[M+K]+	255.062938	154.3
[M+H-H2O]+	199.097040	142.1
[M+HCOO]-	261.097981	167.8
[M+CH3COO]-	275.113631	188.6
[M+Na-2H]-	237.074446	147.7
[M]+	216.09923142	152.7
[M]-	216.10032858	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe