CID 16078817

Chembl2096737

Structural Information

Molecular Formula
C23H13Cl2F3N2O3
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)C(F)(F)F
InChI
InChI=1S/C23H13Cl2F3N2O3/c24-15-5-9-17(10-6-15)29-21(32)19(22(33)30(29)18-11-7-16(25)8-12-18)20(31)13-1-3-14(4-2-13)23(26,27)28/h1-12,32H
InChIKey
MCSQYEXHAXQCNI-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-5-hydroxy-4-[4-(trifluoromethyl)benzoyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.02554 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.03282 207.9
[M+Na]+ 515.01476 220.0
[M-H]- 491.01826 213.8
[M+NH4]+ 510.05936 214.9
[M+K]+ 530.98870 210.6
[M+H-H2O]+ 475.02280 195.5
[M+HCOO]- 537.02374 213.6
[M+CH3COO]- 551.03939 216.1
[M+Na-2H]- 513.00021 204.7
[M]+ 492.02499 210.3
[M]- 492.02609 210.3
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.