CID 77808

1,4-piperazinedipropanenitrile

Structural Information

Molecular Formula

C₁₀H₁₆N₄

SMILES

C1CN(CCN1CCC#N)CCC#N

InChI

InChI=1S/C10H16N4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12/h1-2,5-10H2

InChIKey

QXQYJEMSNUMUPO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 137
Patents: 192.1375 Da
Monoisotopic Mass: -0.5
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]+	193.14478	144.1
[M+Na]+	215.12672	151.2
[M-H]-	191.13022	144.5
[M+NH4]+	210.17132	154.8
[M+K]+	231.10066	148.6
[M+H-H2O]+	175.13476	127.4
[M+HCOO]-	237.13570	152.6
[M+CH3COO]-	251.15135	216.2
[M+Na-2H]-	213.11217	146.4
[M]+	192.13695	134.1
[M]-	192.13805	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe