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 181.6
[M+Na]+ 354.15768 186.8
[M-H]- 330.16118 189.2
[M+NH4]+ 349.20228 191.8
[M+K]+ 370.13162 179.5
[M+H-H2O]+ 314.16572 169.2
[M+HCOO]- 376.16666 197.6
[M+CH3COO]- 390.18231 190.2
[M+Na-2H]- 352.14313 181.1
[M]+ 331.16791 175.2
[M]- 331.16901 175.2
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.