CID 18343488

Sodium 4-(methylcarbamoyl)butanoate

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CNC(=O)CCCC(=O)O

InChI

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

InChIKey

RUDZEQGATNKWHM-UHFFFAOYSA-N

Compound name

5-(methylamino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 154
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]+	146.08118	130.6
[M+Na]+	168.06312	136.6
[M-H]-	144.06662	129.5
[M+NH4]+	163.10772	150.8
[M+K]+	184.03706	136.5
[M+H-H2O]+	128.07116	125.7
[M+HCOO]-	190.07210	153.0
[M+CH3COO]-	204.08775	174.5
[M+Na-2H]-	166.04857	134.7
[M]+	145.07335	130.6
[M]-	145.07445	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe