CID 3037964

5272-54-8

Structural Information

Molecular Formula
C21H21N3O
SMILES
C1CCN(CC1)/C=C\2/C(=NN(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H21N3O/c25-21-19(16-23-14-8-3-9-15-23)20(17-10-4-1-5-11-17)22-24(21)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2/b19-16-
InChIKey
LIHHMCZSEMOCLV-MNDPQUGUSA-N
Compound name
(4Z)-2,5-diphenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.16846 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.17574 182.6
[M+Na]+ 354.15768 197.4
[M+NH4]+ 349.20228 190.3
[M+K]+ 370.13162 190.0
[M-H]- 330.16118 189.1
[M+Na-2H]- 352.14313 192.4
[M]+ 331.16791 186.5
[M]- 331.16901 186.5
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.