CID 3050146

4491-92-3

Structural Information

Molecular Formula

C₈H₁₅N₃

SMILES

CN1CCN(CC1)CCC#N

InChI

InChI=1S/C8H15N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2,4-8H2,1H3

InChIKey

XMZMOGFGIJQCHN-UHFFFAOYSA-N

Compound name

3-(4-methylpiperazin-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 91
Patents: 153.1266 Da
Monoisotopic Mass: -0.2
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]+	154.13388	129.1
[M+Na]+	176.11582	136.5
[M-H]-	152.11932	128.7
[M+NH4]+	171.16042	145.5
[M+K]+	192.08976	134.7
[M+H-H2O]+	136.12386	115.3
[M+HCOO]-	198.12480	143.9
[M+CH3COO]-	212.14045	189.8
[M+Na-2H]-	174.10127	134.4
[M]+	153.12605	121.0
[M]-	153.12715	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe