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
2
Annotation Hits

7
References

6989
Patents

347.19977 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.20705 186.0
[M+Na]+ 370.18899 191.9
[M-H]- 346.19249 192.9
[M+NH4]+ 365.23359 195.3
[M+K]+ 386.16293 183.9
[M+H-H2O]+ 330.19703 174.1
[M+HCOO]- 392.19797 201.4
[M+CH3COO]- 406.21362 194.4
[M+Na-2H]- 368.17444 185.0
[M]+ 347.19922 180.8
[M]- 347.20032 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.