CID 16078820

Chembl2096736

Structural Information

Molecular Formula
C22H13Cl3N2O3
SMILES
C1=CC(=CC=C1C(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O)Cl
InChI
InChI=1S/C22H13Cl3N2O3/c23-14-3-1-13(2-4-14)20(28)19-21(29)26(17-9-5-15(24)6-10-17)27(22(19)30)18-11-7-16(25)8-12-18/h1-12,29H
InChIKey
QBQOFOMYVJUCFS-UHFFFAOYSA-N
Compound name
4-(4-chlorobenzoyl)-1,2-bis(4-chlorophenyl)-5-hydroxypyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.99918 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.00646 200.8
[M+Na]+ 480.98840 212.6
[M-H]- 456.99190 208.9
[M+NH4]+ 476.03300 209.4
[M+K]+ 496.96234 204.0
[M+H-H2O]+ 440.99644 191.1
[M+HCOO]- 502.99738 206.0
[M+CH3COO]- 517.01303 209.7
[M+Na-2H]- 478.97385 197.7
[M]+ 457.99863 206.5
[M]- 457.99973 206.5
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.