CID 3575380

Oprea1_267567

Structural Information

Molecular Formula

C₁₈H₁₈N₄O₂S

SMILES

C1CN(CCN1C=C(C#N)S(=O)(=O)C2=CC=CC=N2)C3=CC=CC=C3

InChI

InChI=1S/C18H18N4O2S/c19-14-17(25(23,24)18-8-4-5-9-20-18)15-21-10-12-22(13-11-21)16-6-2-1-3-7-16/h1-9,15H,10-13H2

InChIKey

AIROITBLLQWHNV-UHFFFAOYSA-N

Compound name

3-(4-phenylpiperazin-1-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 354.11505 Da
Monoisotopic Mass: 2.2
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]+	355.122326	188.5
[M+Na]+	377.104268	195.7
[M-H]-	353.107774	191.1
[M+NH4]+	372.148873	195.3
[M+K]+	393.078208	188.4
[M+H-H2O]+	337.112310	171.4
[M+HCOO]-	399.113251	194.9
[M+CH3COO]-	413.128901	194.5
[M+Na-2H]-	375.089716	189.3
[M]+	354.11450142	180.1
[M]-	354.11559858	180.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.