CID 16078812

Chembl2096735

Structural Information

Molecular Formula
C23H16Cl2N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C23H16Cl2N2O4/c1-31-19-12-2-14(3-13-19)21(28)20-22(29)26(17-8-4-15(24)5-9-17)27(23(20)30)18-10-6-16(25)7-11-18/h2-13,29H,1H3
InChIKey
HIIFQIMJGPONBP-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-5-hydroxy-4-(4-methoxybenzoyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.0487 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.05598 202.7
[M+Na]+ 477.03792 214.0
[M-H]- 453.04142 212.3
[M+NH4]+ 472.08252 211.2
[M+K]+ 493.01186 206.2
[M+H-H2O]+ 437.04596 192.5
[M+HCOO]- 499.04690 213.2
[M+CH3COO]- 513.06255 212.3
[M+Na-2H]- 475.02337 200.2
[M]+ 454.04815 209.7
[M]- 454.04925 209.7
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.