CID 11683713

Chembl202948

Structural Information

Molecular Formula
C21H16BrClN2O2
SMILES
C1C(N(N=C1C2=CC=CO2)C(=O)CC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H16BrClN2O2/c22-16-7-5-15(6-8-16)19-13-18(20-2-1-11-27-20)24-25(19)21(26)12-14-3-9-17(23)10-4-14/h1-11,19H,12-13H2
InChIKey
QGUZIOXBCLTTES-UHFFFAOYSA-N
Compound name
1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.00836 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.01564 198.6
[M+Na]+ 464.99758 210.5
[M-H]- 441.00108 212.2
[M+NH4]+ 460.04218 212.1
[M+K]+ 480.97152 198.2
[M+H-H2O]+ 425.00562 196.5
[M+HCOO]- 487.00656 212.7
[M+CH3COO]- 501.02221 210.8
[M+Na-2H]- 462.98303 197.6
[M]+ 442.00781 220.3
[M]- 442.00891 220.3
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

No patent data available for this compound.