CID 11647319

Chembl203612

Structural Information

Molecular Formula
C21H16Cl2N2OS
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)CC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H16Cl2N2OS/c22-16-7-3-14(4-8-16)12-21(26)25-19(15-5-9-17(23)10-6-15)13-18(24-25)20-2-1-11-27-20/h1-11,19H,12-13H2
InChIKey
NZJIVIZUFHVQRZ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1-[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.03604 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04332 198.2
[M+Na]+ 437.02526 208.6
[M-H]- 413.02876 208.8
[M+NH4]+ 432.06986 211.5
[M+K]+ 452.99920 200.4
[M+H-H2O]+ 397.03330 189.7
[M+HCOO]- 459.03424 205.4
[M+CH3COO]- 473.04989 208.2
[M+Na-2H]- 435.01071 192.3
[M]+ 414.03549 203.4
[M]- 414.03659 203.4
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.