CID 3467176

Oprea1_511768

Structural Information

Molecular Formula

C₂₀H₂₀ClN₃O₂S

SMILES

C1CN(CCN1CC2=CC=CC=C2)C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H20ClN3O2S/c21-18-6-8-19(9-7-18)27(25,26)20(14-22)16-24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,16H,10-13,15H2

InChIKey

HMEYWRNHAXQOGA-UHFFFAOYSA-N

Compound name

3-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 401.09647 Da
Monoisotopic Mass: 3.3
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]+	402.103746	199.7
[M+Na]+	424.085688	208.0
[M-H]-	400.089194	204.0
[M+NH4]+	419.130293	207.4
[M+K]+	440.059628	199.0
[M+H-H2O]+	384.093730	183.9
[M+HCOO]-	446.094671	202.8
[M+CH3COO]-	460.110321	223.8
[M+Na-2H]-	422.071136	198.7
[M]+	401.09592142	194.0
[M]-	401.09701858	194.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.