CID 12052398

Methyl 2-amino-3-oxobutanoate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C5H9NO3/c1-3(7)4(6)5(8)9-2/h4H,6H2,1-2H3

InChIKey

JJJKPDCCZFMOJD-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 131.05824 Da
Monoisotopic Mass: -0.8
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]+	132.06552	125.8
[M+Na]+	154.04746	132.5
[M-H]-	130.05096	126.0
[M+NH4]+	149.09206	147.1
[M+K]+	170.02140	133.7
[M+H-H2O]+	114.05550	121.1
[M+HCOO]-	176.05644	148.5
[M+CH3COO]-	190.07209	174.4
[M+Na-2H]-	152.03291	128.8
[M]+	131.05769	125.8
[M]-	131.05879	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe