CID 16078807

Chembl384978

Structural Information

Molecular Formula
C22H14Cl3N3O3
SMILES
C1=CC(=CC(=C1)Cl)N2C(=C(C(=O)N2C3=CC(=CC=C3)Cl)C(=O)NC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C22H14Cl3N3O3/c23-13-7-9-16(10-8-13)26-20(29)19-21(30)27(17-5-1-3-14(24)11-17)28(22(19)31)18-6-2-4-15(25)12-18/h1-12,30H,(H,26,29)
InChIKey
SHYXQVKBLLFEMJ-UHFFFAOYSA-N
Compound name
1,2-bis(3-chlorophenyl)-N-(4-chlorophenyl)-3-hydroxy-5-oxopyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.01007 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.01735 205.4
[M+Na]+ 495.99929 216.4
[M-H]- 472.00279 213.6
[M+NH4]+ 491.04389 213.2
[M+K]+ 511.97323 207.9
[M+H-H2O]+ 456.00733 195.7
[M+HCOO]- 518.00827 211.7
[M+CH3COO]- 532.02392 213.8
[M+Na-2H]- 493.98474 203.0
[M]+ 473.00952 210.7
[M]- 473.01062 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.