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
1
Annotation Hits

7
References

7124
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 187.4
[M+Na]+ 370.18899 202.6
[M+NH4]+ 365.23359 194.8
[M+K]+ 386.16293 195.3
[M-H]- 346.19249 193.8
[M+Na-2H]- 368.17444 197.0
[M]+ 347.19922 191.4
[M]- 347.20032 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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