CID 11567100

Chembl206517

Structural Information

Molecular Formula
C21H17ClN2OS
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H17ClN2OS/c22-17-10-8-16(9-11-17)19-14-18(20-7-4-12-26-20)23-24(19)21(25)13-15-5-2-1-3-6-15/h1-12,19H,13-14H2
InChIKey
MHQMPSYSFVQXMV-UHFFFAOYSA-N
Compound name
1-[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.075 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08228 191.0
[M+Na]+ 403.06422 200.5
[M-H]- 379.06772 202.2
[M+NH4]+ 398.10882 205.1
[M+K]+ 419.03816 193.0
[M+H-H2O]+ 363.07226 182.3
[M+HCOO]- 425.07320 203.5
[M+CH3COO]- 439.08885 201.6
[M+Na-2H]- 401.04967 186.6
[M]+ 380.07445 194.7
[M]- 380.07555 194.7
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.