CID 16077233

Chembl473722

Structural Information

Molecular Formula
C17H12Cl2N2O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12Cl2N2O2/c1-10-15(16(22)11-2-4-12(18)5-3-11)17(23)21(20-10)14-8-6-13(19)7-9-14/h2-9,20H,1H3
InChIKey
UJSARWRDYIRHJB-UHFFFAOYSA-N
Compound name
4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

346.0276 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.03488 175.6
[M+Na]+ 369.01682 187.3
[M-H]- 345.02032 181.8
[M+NH4]+ 364.06142 188.8
[M+K]+ 384.99076 179.0
[M+H-H2O]+ 329.02486 167.4
[M+HCOO]- 391.02580 186.8
[M+CH3COO]- 405.04145 186.7
[M+Na-2H]- 367.00227 175.2
[M]+ 346.02705 179.3
[M]- 346.02815 179.3
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

patents stripe