CID 10456

505-47-5

Structural Information

Molecular Formula

C₆H₁₁NO₄

SMILES

C(CNCCC(=O)O)C(=O)O

InChI

InChI=1S/C6H11NO4/c8-5(9)1-3-7-4-2-6(10)11/h7H,1-4H2,(H,8,9)(H,10,11)

InChIKey

TXPKUUXHNFRBPS-UHFFFAOYSA-N

Compound name

3-(2-carboxyethylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 3897
Patents: 161.0688 Da
Monoisotopic Mass: -3.5
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]+	162.076076	133.4
[M+Na]+	184.058018	138.8
[M-H]-	160.061524	130.8
[M+NH4]+	179.102623	152.1
[M+K]+	200.031958	138.3
[M+H-H2O]+	144.066060	128.3
[M+HCOO]-	206.067001	154.5
[M+CH3COO]-	220.082651	174.8
[M+Na-2H]-	182.043466	137.1
[M]+	161.06825142	133.1
[M]-	161.06934858	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe