CID 16078819

Chembl2096734

Structural Information

Molecular Formula
C22H20Cl2N2O3
SMILES
C1CCC(CC1)C(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C22H20Cl2N2O3/c23-15-6-10-17(11-7-15)25-21(28)19(20(27)14-4-2-1-3-5-14)22(29)26(25)18-12-8-16(24)9-13-18/h6-14,28H,1-5H2
InChIKey
ZQFHFAKGVWQWJG-UHFFFAOYSA-N
Compound name
1,2-bis(4-chlorophenyl)-4-(cyclohexanecarbonyl)-5-hydroxypyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.08508 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09236 199.5
[M+Na]+ 453.07430 207.8
[M-H]- 429.07780 207.6
[M+NH4]+ 448.11890 208.5
[M+K]+ 469.04824 199.6
[M+H-H2O]+ 413.08234 189.4
[M+HCOO]- 475.08328 206.0
[M+CH3COO]- 489.09893 207.7
[M+Na-2H]- 451.05975 195.1
[M]+ 430.08453 200.1
[M]- 430.08563 200.1
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.