CID 18918528

2-[4-(pyridin-4-yl)piperazin-1-yl]acetic acid dihydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂

SMILES

C1CN(CCN1CC(=O)O)C2=CC=NC=C2

InChI

InChI=1S/C11H15N3O2/c15-11(16)9-13-5-7-14(8-6-13)10-1-3-12-4-2-10/h1-4H,5-9H2,(H,15,16)

InChIKey

SKQQZDXQBQHYEJ-UHFFFAOYSA-N

Compound name

2-(4-pyridin-4-ylpiperazin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 221.11642 Da
Monoisotopic Mass: -1.9
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]+	222.123696	150.6
[M+Na]+	244.105638	155.8
[M-H]-	220.109144	150.9
[M+NH4]+	239.150243	163.4
[M+K]+	260.079578	152.7
[M+H-H2O]+	204.113680	141.2
[M+HCOO]-	266.114621	165.7
[M+CH3COO]-	280.130271	185.0
[M+Na-2H]-	242.091086	154.9
[M]+	221.11587142	145.9
[M]-	221.11696858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe