CID 91109

Ethyl 2-(2-(diethylamino)ethyl)acetoacetate

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CCN(CC)CCC(C(=O)C)C(=O)OCC

InChI

InChI=1S/C12H23NO3/c1-5-13(6-2)9-8-11(10(4)14)12(15)16-7-3/h11H,5-9H2,1-4H3

InChIKey

ZQQHBSPNJHQAKU-UHFFFAOYSA-N

Compound name

ethyl 2-[2-(diethylamino)ethyl]-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 229.1678 Da
Monoisotopic Mass: 1.5
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]+	230.175076	157.5
[M+Na]+	252.157018	161.5
[M-H]-	228.160524	158.4
[M+NH4]+	247.201623	175.8
[M+K]+	268.130958	162.7
[M+H-H2O]+	212.165060	151.3
[M+HCOO]-	274.166001	179.0
[M+CH3COO]-	288.181651	199.6
[M+Na-2H]-	250.142466	157.1
[M]+	229.16725142	162.5
[M]-	229.16834858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe