CID 11532698

Chembl381523

Structural Information

Molecular Formula
C21H16BrClN2OS
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)CC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H16BrClN2OS/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
OHOTYZYEMWHFAI-UHFFFAOYSA-N
Compound name
1-[3-(4-bromophenyl)-5-thiophen-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

457.98553 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.99281 194.5
[M+Na]+ 480.97475 208.0
[M-H]- 456.97825 208.4
[M+NH4]+ 476.01935 210.1
[M+K]+ 496.94869 193.9
[M+H-H2O]+ 440.98279 193.9
[M+HCOO]- 502.98373 205.6
[M+CH3COO]- 516.99938 207.2
[M+Na-2H]- 478.96020 191.9
[M]+ 457.98498 217.1
[M]- 457.98608 217.1
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.