CID 111578

Einecs 272-161-7

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CNC(=O)CCC(=O)OC

InChI

InChI=1S/C6H11NO3/c1-7-5(8)3-4-6(9)10-2/h3-4H2,1-2H3,(H,7,8)

InChIKey

DLCZEMNBMNTMGI-UHFFFAOYSA-N

Compound name

methyl 4-(methylamino)-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 171
Patents: 145.0739 Da
Monoisotopic Mass: -0.7
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	129.9
[M+Na]+	168.063118	136.5
[M-H]-	144.066624	130.4
[M+NH4]+	163.107723	151.1
[M+K]+	184.037058	137.4
[M+H-H2O]+	128.071160	124.9
[M+HCOO]-	190.072101	153.9
[M+CH3COO]-	204.087751	176.4
[M+Na-2H]-	166.048566	134.7
[M]+	145.07335142	131.9
[M]-	145.07444858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe