CID 6485183

104373-85-5

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₂

SMILES

C1CN(CCN1CCC(=O)O)C2=CC=CC=N2

InChI

InChI=1S/C12H17N3O2/c16-12(17)4-6-14-7-9-15(10-8-14)11-3-1-2-5-13-11/h1-3,5H,4,6-10H2,(H,16,17)

InChIKey

XQYZTEXKRYMSQG-UHFFFAOYSA-N

Compound name

3-(4-pyridin-2-ylpiperazin-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 235.13208 Da
Monoisotopic Mass: -1.3
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]+	236.13936	155.2
[M+Na]+	258.12130	166.6
[M+NH4]+	253.16590	161.5
[M+K]+	274.09524	160.9
[M-H]-	234.12480	156.2
[M+Na-2H]-	256.10675	161.0
[M]+	235.13153	156.8
[M]-	235.13263	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe