CID 16078811

Chembl384984

Structural Information

Molecular Formula
C22H12Cl4N2O3
SMILES
C1=CC(=CC=C1N2C(=C(C(=O)N2C3=CC=C(C=C3)Cl)C(=O)C4=CC(=C(C=C4)Cl)Cl)O)Cl
InChI
InChI=1S/C22H12Cl4N2O3/c23-13-2-6-15(7-3-13)27-21(30)19(20(29)12-1-10-17(25)18(26)11-12)22(31)28(27)16-8-4-14(24)5-9-16/h1-11,30H
InChIKey
GHKKESSQGMJJDP-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-4-(3,4-dichlorobenzoyl)-5-hydroxypyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.9602 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.96748 205.1
[M+Na]+ 514.94942 216.9
[M-H]- 490.95292 211.5
[M+NH4]+ 509.99402 212.4
[M+K]+ 530.92336 209.0
[M+H-H2O]+ 474.95746 195.8
[M+HCOO]- 536.95840 204.8
[M+CH3COO]- 550.97405 212.8
[M+Na-2H]- 512.93487 200.2
[M]+ 491.95965 210.6
[M]- 491.96075 210.6
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.