CID 263465

2140-53-6

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

C(CN)C(=O)NCCC(=O)O

InChI

InChI=1S/C6H12N2O3/c7-3-1-5(9)8-4-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)

InChIKey

DWCSTCCKNZMDHA-UHFFFAOYSA-N

Compound name

3-(3-aminopropanoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 67
Patents: 160.0848 Da
Monoisotopic Mass: -4.2
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]+	161.092076	134.6
[M+Na]+	183.074018	139.7
[M-H]-	159.077524	132.9
[M+NH4]+	178.118623	153.5
[M+K]+	199.047958	139.2
[M+H-H2O]+	143.082060	129.0
[M+HCOO]-	205.083001	157.3
[M+CH3COO]-	219.098651	179.1
[M+Na-2H]-	181.059466	137.8
[M]+	160.08425142	132.7
[M]-	160.08534858	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe