CID 13451325

89896-03-7

Structural Information

Molecular Formula

C₇H₁₃NO₄

SMILES

CN(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C7H13NO4/c1-8(4-2-6(9)10)5-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)

InChIKey

IPQKIOGNAKWLSO-UHFFFAOYSA-N

Compound name

3-[2-carboxyethyl(methyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 265
Patents: 175.08446 Da
Monoisotopic Mass: -3.0
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]+	176.091736	137.7
[M+Na]+	198.073678	143.0
[M-H]-	174.077184	136.5
[M+NH4]+	193.118283	156.6
[M+K]+	214.047618	143.6
[M+H-H2O]+	158.081720	132.4
[M+HCOO]-	220.082661	159.0
[M+CH3COO]-	234.098311	181.3
[M+Na-2H]-	196.059126	140.2
[M]+	175.08391142	139.0
[M]-	175.08500858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe