CID 11590405

Chembl381962

Structural Information

Molecular Formula
C20H14BrClN2OS
SMILES
C1C(N(N=C1C2=CC=C(S2)Br)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H14BrClN2OS/c21-19-11-10-18(26-19)16-12-17(13-6-8-15(22)9-7-13)24(23-16)20(25)14-4-2-1-3-5-14/h1-11,17H,12H2
InChIKey
MKUZSJJSXPJCDY-UHFFFAOYSA-N
Compound name
[5-(5-bromothiophen-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.96988 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.97716 190.2
[M+Na]+ 466.95910 204.2
[M-H]- 442.96260 204.3
[M+NH4]+ 462.00370 206.4
[M+K]+ 482.93304 190.3
[M+H-H2O]+ 426.96714 189.8
[M+HCOO]- 488.96808 201.7
[M+CH3COO]- 502.98373 203.4
[M+Na-2H]- 464.94455 188.1
[M]+ 443.96933 212.6
[M]- 443.97043 212.6
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.