CID 7164595

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

Structural Information

Molecular Formula

C₁₂H₁₅N₃

SMILES

CN1CCN(CC1)C2=CC=CC(=C2)C#N

InChI

InChI=1S/C12H15N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8H2,1H3

InChIKey

OLELRAIMBYZQJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 201.1266 Da
Monoisotopic Mass: 1.6
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]+	202.13388	149.8
[M+Na]+	224.11582	162.7
[M+NH4]+	219.16042	154.9
[M+K]+	240.08976	152.1
[M-H]-	200.11932	145.9
[M+Na-2H]-	222.10127	154.7
[M]+	201.12605	149.7
[M]-	201.12715	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe