CID 22788191

(2s)-2-propanamidopropanoic acid

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CCC(=O)N[C@@H](C)C(=O)O

InChI

InChI=1S/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1

InChIKey

INPGLFHHFHOGRM-BYPYZUCNSA-N

Compound name

(2S)-2-(propanoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 120
Patents: 145.0739 Da
Monoisotopic Mass: 0.0
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	130.8
[M+Na]+	168.063118	136.7
[M-H]-	144.066624	129.9
[M+NH4]+	163.107723	151.1
[M+K]+	184.037058	137.1
[M+H-H2O]+	128.071160	126.0
[M+HCOO]-	190.072101	152.3
[M+CH3COO]-	204.087751	175.5
[M+Na-2H]-	166.048566	133.7
[M]+	145.07335142	130.2
[M]-	145.07444858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe