CID 206338

Brn 0838252

Structural Information

Molecular Formula

C₂₀H₂₃N₃O₂

SMILES

C1CN(CCN1CC(COC2=CC=CC(=C2)C#N)O)C3=CC=CC=C3

InChI

InChI=1S/C20H23N3O2/c21-14-17-5-4-8-20(13-17)25-16-19(24)15-22-9-11-23(12-10-22)18-6-2-1-3-7-18/h1-8,13,19,24H,9-12,15-16H2

InChIKey

NHTKUUPIBILRBL-UHFFFAOYSA-N

Compound name

3-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.17902 Da
Monoisotopic Mass: 2.6
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]+	338.186296	180.0
[M+Na]+	360.168238	185.6
[M-H]-	336.171744	182.0
[M+NH4]+	355.212843	187.6
[M+K]+	376.142178	178.3
[M+H-H2O]+	320.176280	162.6
[M+HCOO]-	382.177221	191.3
[M+CH3COO]-	396.192871	186.3
[M+Na-2H]-	358.153686	181.0
[M]+	337.17847142	170.9
[M]-	337.17956858	170.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.