CID 170467

41117-77-5

Structural Information

Molecular Formula

C₁₂H₂₀O₅

SMILES

CCCC(=O)C(CC(=O)OCC)C(=O)OCC

InChI

InChI=1S/C12H20O5/c1-4-7-10(13)9(12(15)17-6-3)8-11(14)16-5-2/h9H,4-8H2,1-3H3

InChIKey

CZWWKAPYGDDMPF-UHFFFAOYSA-N

Compound name

diethyl 2-butanoylbutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 244.13107 Da
Monoisotopic Mass: 1.4
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]+	245.138346	156.9
[M+Na]+	267.120288	161.7
[M-H]-	243.123794	156.5
[M+NH4]+	262.164893	174.1
[M+K]+	283.094228	162.4
[M+H-H2O]+	227.128330	151.2
[M+HCOO]-	289.129271	176.7
[M+CH3COO]-	303.144921	194.6
[M+Na-2H]-	265.105736	156.1
[M]+	244.13052142	163.0
[M]-	244.13161858	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe