CID 16077234

Chembl473723

Structural Information

Molecular Formula
C17H12ClFN2O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)F)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClFN2O2/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
GZBBUUFQOIGNGR-UHFFFAOYSA-N
Compound name
4-(4-chlorobenzoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

330.05713 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06441 172.0
[M+Na]+ 353.04635 183.6
[M-H]- 329.04985 177.8
[M+NH4]+ 348.09095 185.4
[M+K]+ 369.02029 175.7
[M+H-H2O]+ 313.05439 162.6
[M+HCOO]- 375.05533 187.4
[M+CH3COO]- 389.07098 183.4
[M+Na-2H]- 351.03180 171.8
[M]+ 330.05658 173.6
[M]- 330.05768 173.6
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.