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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.