CID 98514

Benzpiperylone

Structural Information

Molecular Formula

C₂₂H₂₅N₃O

SMILES

CN1CCC(CC1)N2C(=O)C(=C(N2)C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3

InChIKey

KMGARVOVYXNAOF-UHFFFAOYSA-N

Compound name

4-benzyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 7014
Patents: 347.19977 Da
Monoisotopic Mass: 4.1
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]+	348.207046	186.0
[M+Na]+	370.188988	191.9
[M-H]-	346.192494	192.9
[M+NH4]+	365.233593	195.3
[M+K]+	386.162928	183.9
[M+H-H2O]+	330.197030	174.1
[M+HCOO]-	392.197971	201.4
[M+CH3COO]-	406.213621	194.4
[M+Na-2H]-	368.174436	185.0
[M]+	347.19922142	180.8
[M]-	347.20031858	180.8

Literature stripe

literature stripe

Patent stripe

patents stripe