CID 3020677

2-aminoethyl acetoacetate

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CC(=O)CC(=O)OCCN

InChI

InChI=1S/C6H11NO3/c1-5(8)4-6(9)10-3-2-7/h2-4,7H2,1H3

InChIKey

NIIUJQKKZSKFSS-UHFFFAOYSA-N

Compound name

2-aminoethyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 26
Patents: 145.0739 Da
Monoisotopic Mass: -1.1
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]+	146.081176	130.3
[M+Na]+	168.063118	136.8
[M-H]-	144.066624	130.1
[M+NH4]+	163.107723	151.0
[M+K]+	184.037058	137.2
[M+H-H2O]+	128.071160	125.2
[M+HCOO]-	190.072101	153.6
[M+CH3COO]-	204.087751	176.5
[M+Na-2H]-	166.048566	133.9
[M]+	145.07335142	131.2
[M]-	145.07444858	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe