CID 16078809

Chembl387103

Structural Information

Molecular Formula
C23H15Cl4N3O3
SMILES
CC1=CC=C(C=C1)NC(=O)C2=C(N(N(C2=O)C3=CC(=C(C=C3)Cl)Cl)C4=CC(=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C23H15Cl4N3O3/c1-12-2-4-13(5-3-12)28-21(31)20-22(32)29(14-6-8-16(24)18(26)10-14)30(23(20)33)15-7-9-17(25)19(27)11-15/h2-11,32H,1H3,(H,28,31)
InChIKey
CHQRNDCPCWDOBO-UHFFFAOYSA-N
Compound name
1,2-bis(3,4-dichlorophenyl)-3-hydroxy-N-(4-methylphenyl)-5-oxopyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.98676 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.99404 214.5
[M+Na]+ 543.97598 225.8
[M-H]- 519.97948 221.0
[M+NH4]+ 539.02058 220.7
[M+K]+ 559.94992 217.9
[M+H-H2O]+ 503.98402 205.3
[M+HCOO]- 565.98496 214.8
[M+CH3COO]- 580.00061 221.5
[M+Na-2H]- 541.96143 209.0
[M]+ 520.98621 220.2
[M]- 520.98731 220.2
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.