CID 23090469

Sodium 3-(piperazin-2-yl)propanoate

Structural Information

Molecular Formula

C₇H₁₄N₂O₂

SMILES

C1CNC(CN1)CCC(=O)O

InChI

InChI=1S/C7H14N2O2/c10-7(11)2-1-6-5-8-3-4-9-6/h6,8-9H,1-5H2,(H,10,11)

InChIKey

LQXCKFAKIHBGOZ-UHFFFAOYSA-N

Compound name

3-piperazin-2-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 158.10553 Da
Monoisotopic Mass: -3.2
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]+	159.112806	137.1
[M+Na]+	181.094748	141.0
[M-H]-	157.098254	132.7
[M+NH4]+	176.139353	152.6
[M+K]+	197.068688	138.2
[M+H-H2O]+	141.102790	130.4
[M+HCOO]-	203.103731	150.4
[M+CH3COO]-	217.119381	168.1
[M+Na-2H]-	179.080196	140.5
[M]+	158.10498142	128.9
[M]-	158.10607858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe