CID 16078816

Chembl384594

Structural Information

Molecular Formula
C20H12Cl2N2O3S
SMILES
C1=CSC(=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/C20H12Cl2N2O3S/c21-12-3-7-14(8-4-12)23-19(26)17(18(25)16-2-1-11-28-16)20(27)24(23)15-9-5-13(22)6-10-15/h1-11,26H
InChIKey
HIRMVCVCBVIFDV-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-5-hydroxy-4-(thiophene-2-carbonyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.99457 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.00185 197.1
[M+Na]+ 452.98379 210.5
[M-H]- 428.98729 208.3
[M+NH4]+ 448.02839 209.5
[M+K]+ 468.95773 202.4
[M+H-H2O]+ 412.99183 189.9
[M+HCOO]- 474.99277 206.4
[M+CH3COO]- 489.00842 208.2
[M+Na-2H]- 450.96924 192.5
[M]+ 429.99402 206.0
[M]- 429.99512 206.0
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.