CID 216672

37585-42-5

Structural Information

Molecular Formula
C21H22ClN3O
SMILES
C1CCN(CC1)CC2=C(N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)Cl
InChI
InChI=1S/C21H22ClN3O/c22-20-19(16-23-14-8-3-9-15-23)21(26)25(18-12-6-2-7-13-18)24(20)17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKey
BARXHCDTIRFAEV-UHFFFAOYSA-N
Compound name
5-chloro-1,2-diphenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14514 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.152416 189.2
[M+Na]+ 390.134358 196.6
[M-H]- 366.137864 197.1
[M+NH4]+ 385.178963 199.2
[M+K]+ 406.108298 188.3
[M+H-H2O]+ 350.142400 176.8
[M+HCOO]- 412.143341 201.5
[M+CH3COO]- 426.158991 198.0
[M+Na-2H]- 388.119806 188.3
[M]+ 367.14459142 187.6
[M]- 367.14568858 187.6
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.