CID 16077235

Chembl3958860

Structural Information

Molecular Formula
C24H17FN2O3
SMILES
CC1=NN(C(=C1C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H17FN2O3/c1-16-21(22(28)17-8-4-2-5-9-17)23(30-24(29)18-10-6-3-7-11-18)27(26-16)20-14-12-19(25)13-15-20/h2-15H,1H3
InChIKey
DUPLIMBOOZXMQI-UHFFFAOYSA-N
Compound name
[4-benzoyl-2-(4-fluorophenyl)-5-methylpyrazol-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

400.1223 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12958 194.9
[M+Na]+ 423.11152 202.6
[M-H]- 399.11502 204.4
[M+NH4]+ 418.15612 203.8
[M+K]+ 439.08546 196.4
[M+H-H2O]+ 383.11956 182.5
[M+HCOO]- 445.12050 214.1
[M+CH3COO]- 459.13615 204.4
[M+Na-2H]- 421.09697 193.7
[M]+ 400.12175 195.8
[M]- 400.12285 195.8
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.