CID 16078810

Chembl217323

Structural Information

Molecular Formula
C22H11Cl6N3O3
SMILES
C1=CC(=C(C=C1NC(=O)C2=C(N(N(C2=O)C3=CC(=C(C=C3)Cl)Cl)C4=CC(=C(C=C4)Cl)Cl)O)Cl)Cl
InChI
InChI=1S/C22H11Cl6N3O3/c23-13-4-1-10(7-16(13)26)29-20(32)19-21(33)30(11-2-5-14(24)17(27)8-11)31(22(19)34)12-3-6-15(25)18(28)9-12/h1-9,33H,(H,29,32)
InChIKey
KFNUFTIZBUPDML-UHFFFAOYSA-N
Compound name
N,1,2-tris(3,4-dichlorophenyl)-3-hydroxy-5-oxopyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.8931 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.90038 219.0
[M+Na]+ 597.88232 228.4
[M-H]- 573.88582 220.6
[M+NH4]+ 592.92692 222.4
[M+K]+ 613.85626 223.5
[M+H-H2O]+ 557.89036 210.4
[M+HCOO]- 619.89130 208.9
[M+CH3COO]- 633.90695 222.7
[M+Na-2H]- 595.86777 210.5
[M]+ 574.89255 220.7
[M]- 574.89365 220.7
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.