CID 22718306

2-[2-(piperazin-1-yl)ethoxy]benzonitrile dihydrochloride

Structural Information

Molecular Formula

C₁₃H₁₇N₃O

SMILES

C1CN(CCN1)CCOC2=CC=CC=C2C#N

InChI

InChI=1S/C13H17N3O/c14-11-12-3-1-2-4-13(12)17-10-9-16-7-5-15-6-8-16/h1-4,15H,5-10H2

InChIKey

KXKUMYVAUIKHME-UHFFFAOYSA-N

Compound name

2-(2-piperazin-1-ylethoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 231.13716 Da
Monoisotopic Mass: 1.0
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]+	232.144436	150.6
[M+Na]+	254.126378	157.2
[M-H]-	230.129884	150.8
[M+NH4]+	249.170983	162.8
[M+K]+	270.100318	152.0
[M+H-H2O]+	214.134420	135.2
[M+HCOO]-	276.135361	163.9
[M+CH3COO]-	290.151011	198.8
[M+Na-2H]-	252.111826	154.9
[M]+	231.13661142	141.1
[M]-	231.13770858	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe