CID 16078818

Chembl216302

Structural Information

Molecular Formula
C24H18Cl2N2O4
SMILES
COC1=CC=C(C=C1)CC(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C24H18Cl2N2O4/c1-32-20-12-2-15(3-13-20)14-21(29)22-23(30)27(18-8-4-16(25)5-9-18)28(24(22)31)19-10-6-17(26)7-11-19/h2-13,30H,14H2,1H3
InChIKey
PKNKGCQTYKIYBM-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-5-hydroxy-4-[2-(4-methoxyphenyl)acetyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.06436 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.07164 207.1
[M+Na]+ 491.05358 217.9
[M-H]- 467.05708 216.5
[M+NH4]+ 486.09818 214.9
[M+K]+ 507.02752 209.9
[M+H-H2O]+ 451.06162 196.7
[M+HCOO]- 513.06256 217.3
[M+CH3COO]- 527.07821 216.2
[M+Na-2H]- 489.03903 204.1
[M]+ 468.06381 214.4
[M]- 468.06491 214.4
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.