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]+ 332.175736 181.6
[M+Na]+ 354.157678 186.8
[M-H]- 330.161184 189.2
[M+NH4]+ 349.202283 191.8
[M+K]+ 370.131618 179.5
[M+H-H2O]+ 314.165720 169.2
[M+HCOO]- 376.166661 197.6
[M+CH3COO]- 390.182311 190.2
[M+Na-2H]- 352.143126 181.1
[M]+ 331.16791142 175.2
[M]- 331.16900858 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.