CID 16078805

Chembl425641

Structural Information

Molecular Formula
C22H16BrN3O3
SMILES
C1=CC=C(C=C1)N2C(=C(C(=O)N2C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)Br)O
InChI
InChI=1S/C22H16BrN3O3/c23-15-11-13-16(14-12-15)24-20(27)19-21(28)25(17-7-3-1-4-8-17)26(22(19)29)18-9-5-2-6-10-18/h1-14,28H,(H,24,27)
InChIKey
VEFZCIYCJKMBDH-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-3-hydroxy-5-oxo-1,2-diphenylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.0375 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.04478 196.5
[M+Na]+ 472.02672 206.7
[M-H]- 448.03022 208.4
[M+NH4]+ 467.07132 207.0
[M+K]+ 488.00066 193.5
[M+H-H2O]+ 432.03476 192.5
[M+HCOO]- 494.03570 215.6
[M+CH3COO]- 508.05135 207.6
[M+Na-2H]- 470.01217 198.6
[M]+ 449.03695 214.8
[M]- 449.03805 214.8
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.