CID 16078814

Chembl217409

Structural Information

Molecular Formula
C23H13Cl2F3N2O4
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)OC(F)(F)F
InChI
InChI=1S/C23H13Cl2F3N2O4/c24-14-3-7-16(8-4-14)29-21(32)19(22(33)30(29)17-9-5-15(25)6-10-17)20(31)13-1-11-18(12-2-13)34-23(26,27)28/h1-12,32H
InChIKey
XYXFHVHOBJXCNL-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-5-hydroxy-4-[4-(trifluoromethoxy)benzoyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.02045 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.02773 209.9
[M+Na]+ 531.00967 221.7
[M-H]- 507.01317 216.0
[M+NH4]+ 526.05427 216.2
[M+K]+ 546.98361 213.2
[M+H-H2O]+ 491.01771 197.5
[M+HCOO]- 553.01865 215.8
[M+CH3COO]- 567.03430 234.5
[M+Na-2H]- 528.99512 207.1
[M]+ 508.01990 213.7
[M]- 508.02100 213.7
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.