CID 79733

5649-49-0

Structural Information

Molecular Formula

C₁₀H₁₈N₂O₄

SMILES

C1CN(CCN1CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C10H18N2O4/c13-9(14)1-3-11-5-7-12(8-6-11)4-2-10(15)16/h1-8H2,(H,13,14)(H,15,16)

InChIKey

WCJNJOOLQWJKLU-UHFFFAOYSA-N

Compound name

3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 223
Patents: 230.12666 Da
Monoisotopic Mass: -5.5
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]+	231.133936	153.1
[M+Na]+	253.115878	156.9
[M-H]-	229.119384	150.0
[M+NH4]+	248.160483	166.4
[M+K]+	269.089818	155.3
[M+H-H2O]+	213.123920	145.7
[M+HCOO]-	275.124861	166.5
[M+CH3COO]-	289.140511	185.2
[M+Na-2H]-	251.101326	153.8
[M]+	230.12611142	149.8
[M]-	230.12720858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe