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]+ 368.15242 189.2
[M+Na]+ 390.13436 196.6
[M-H]- 366.13786 197.1
[M+NH4]+ 385.17896 199.2
[M+K]+ 406.10830 188.3
[M+H-H2O]+ 350.14240 176.8
[M+HCOO]- 412.14334 201.5
[M+CH3COO]- 426.15899 198.0
[M+Na-2H]- 388.11981 188.3
[M]+ 367.14459 187.6
[M]- 367.14569 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.