CID 16078815

Chembl217149

Structural Information

Molecular Formula
C28H18Cl2N2O3
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3=C(N(N(C3=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)O
InChI
InChI=1S/C28H18Cl2N2O3/c29-21-10-14-23(15-11-21)31-27(34)25(28(35)32(31)24-16-12-22(30)13-17-24)26(33)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,34H
InChIKey
GJGFGIKHKYVTSX-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-5-hydroxy-4-(4-phenylbenzoyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.06946 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.07674 218.3
[M+Na]+ 523.05868 228.6
[M-H]- 499.06218 230.1
[M+NH4]+ 518.10328 224.1
[M+K]+ 539.03262 219.1
[M+H-H2O]+ 483.06672 206.1
[M+HCOO]- 545.06766 227.7
[M+CH3COO]- 559.08331 226.4
[M+Na-2H]- 521.04413 214.9
[M]+ 500.06891 223.0
[M]- 500.07001 223.0
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.