CID 3047830

Perafensine

Structural Information

Molecular Formula

C₁₉H₁₉N₃

SMILES

C1CN(CCN1)C2=CC3=CC=CC=C3C(=N2)C4=CC=CC=C4

InChI

InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2

InChIKey

BHHDTFRLKOTSKW-UHFFFAOYSA-N

Compound name

1-phenyl-3-piperazin-1-ylisoquinoline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 42
Patents: 289.1579 Da
Monoisotopic Mass: 3.6
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]+	290.165176	170.0
[M+Na]+	312.147118	175.4
[M-H]-	288.150624	173.7
[M+NH4]+	307.191723	180.5
[M+K]+	328.121058	167.5
[M+H-H2O]+	272.155160	158.0
[M+HCOO]-	334.156101	183.5
[M+CH3COO]-	348.171751	178.4
[M+Na-2H]-	310.132566	175.8
[M]+	289.15735142	162.6
[M]-	289.15844858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe