CID 11575471

Chembl203727

Structural Information

Molecular Formula
C21H16ClN3O3S
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)CC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H16ClN3O3S/c22-16-7-3-14(4-8-16)12-21(26)24-19(13-18(23-24)20-2-1-11-29-20)15-5-9-17(10-6-15)25(27)28/h1-11,19H,12-13H2
InChIKey
CMFSZCCRKAIYJZ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1-[3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

425.0601 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06738 202.1
[M+Na]+ 448.04932 208.6
[M-H]- 424.05282 213.2
[M+NH4]+ 443.09392 212.7
[M+K]+ 464.02326 198.1
[M+H-H2O]+ 408.05736 197.5
[M+HCOO]- 470.05830 214.9
[M+CH3COO]- 484.07395 214.9
[M+Na-2H]- 446.03477 199.7
[M]+ 425.05955 203.8
[M]- 425.06065 203.8
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

patents stripe