CID 4739635

3-[4-(2-hydroxyethyl)piperazin-1-yl]propanenitrile

Structural Information

Molecular Formula

C₉H₁₇N₃O

SMILES

C1CN(CCN1CCC#N)CCO

InChI

InChI=1S/C9H17N3O/c10-2-1-3-11-4-6-12(7-5-11)8-9-13/h13H,1,3-9H2

InChIKey

ZAZQLPKNEYEAIO-UHFFFAOYSA-N

Compound name

3-[4-(2-hydroxyethyl)piperazin-1-yl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 183.13716 Da
Monoisotopic Mass: -0.9
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]+	184.14444	136.6
[M+Na]+	206.12638	143.2
[M-H]-	182.12988	134.9
[M+NH4]+	201.17098	151.2
[M+K]+	222.10032	140.9
[M+H-H2O]+	166.13442	122.7
[M+HCOO]-	228.13536	150.0
[M+CH3COO]-	242.15101	191.9
[M+Na-2H]-	204.11183	140.9
[M]+	183.13661	128.4
[M]-	183.13771	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe