CID 306107

2-(acetylamino)butanoic acid

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CCC(C(=O)O)NC(=O)C

InChI

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

InChIKey

WZVZUKROCHDMDT-UHFFFAOYSA-N

Compound name

2-acetamidobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 272
Patents: 145.0739 Da
Monoisotopic Mass: -0.5
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	130.8
[M+Na]+	168.06312	136.7
[M-H]-	144.06662	129.9
[M+NH4]+	163.10772	151.1
[M+K]+	184.03706	137.1
[M+H-H2O]+	128.07116	126.0
[M+HCOO]-	190.07210	152.3
[M+CH3COO]-	204.08775	175.5
[M+Na-2H]-	166.04857	133.7
[M]+	145.07335	130.2
[M]-	145.07445	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe