CID 24984175

Pyrazole derivative 19

Structural Information

Molecular Formula
C21H20Cl3N3OS
SMILES
CC1=C(N(N=C1CNC(=O)C2CCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)Cl
InChI
InChI=1S/C21H20Cl3N3OS/c1-12-16(11-25-21(28)13-4-2-3-5-13)26-27(17-7-6-14(22)10-15(17)23)20(12)18-8-9-19(24)29-18/h6-10,13H,2-5,11H2,1H3,(H,25,28)
InChIKey
WBIDOYNZOLUBQY-UHFFFAOYSA-N
Compound name
N-[[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]cyclopentanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

467.03928 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04656 214.2
[M+Na]+ 490.02850 224.6
[M-H]- 466.03200 224.6
[M+NH4]+ 485.07310 227.5
[M+K]+ 506.00244 216.9
[M+H-H2O]+ 450.03654 206.8
[M+HCOO]- 512.03748 217.6
[M+CH3COO]- 526.05313 222.9
[M+Na-2H]- 488.01395 204.2
[M]+ 467.03873 220.6
[M]- 467.03983 220.6
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

patents stripe