CID 16052023

89531-56-6

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CC(=O)CC(C(=O)OC)N

InChI

InChI=1S/C6H11NO3/c1-4(8)3-5(7)6(9)10-2/h5H,3,7H2,1-2H3

InChIKey

FLQHIIVXMKXKFT-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 118
References: 3154
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]+	146.08118	130.5
[M+Na]+	168.06312	136.8
[M-H]-	144.06662	130.5
[M+NH4]+	163.10772	151.2
[M+K]+	184.03706	137.8
[M+H-H2O]+	128.07116	125.6
[M+HCOO]-	190.07210	152.9
[M+CH3COO]-	204.08775	177.4
[M+Na-2H]-	166.04857	132.9
[M]+	145.07335	130.9
[M]-	145.07445	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe