CID 110029

N-(2-((2-cyanoethyl)amino)ethyl)piperazine

Structural Information

Molecular Formula

C₉H₁₈N₄

SMILES

C1CN(CCN1)CCNCCC#N

InChI

InChI=1S/C9H18N4/c10-2-1-3-11-4-7-13-8-5-12-6-9-13/h11-12H,1,3-9H2

InChIKey

NSYHEQFRUDHVBP-UHFFFAOYSA-N

Compound name

3-(2-piperazin-1-ylethylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.15315 Da
Monoisotopic Mass: -1.1
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]+	183.16043	138.1
[M+Na]+	205.14237	143.0
[M-H]-	181.14587	135.8
[M+NH4]+	200.18697	152.0
[M+K]+	221.11631	140.3
[M+H-H2O]+	165.15041	123.6
[M+HCOO]-	227.15135	152.0
[M+CH3COO]-	241.16700	193.6
[M+Na-2H]-	203.12782	143.3
[M]+	182.15260	127.5
[M]-	182.15370	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe