CID 11625743

Chembl206516

Structural Information

Molecular Formula
C20H14ClN3O3S
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H14ClN3O3S/c21-15-7-3-13(4-8-15)18-12-17(19-2-1-11-28-19)22-23(18)20(25)14-5-9-16(10-6-14)24(26)27/h1-11,18H,12H2
InChIKey
BYAPJMDTHMHWTA-UHFFFAOYSA-N
Compound name
[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.04443 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05171 197.7
[M+Na]+ 434.03365 204.7
[M-H]- 410.03715 208.9
[M+NH4]+ 429.07825 208.9
[M+K]+ 450.00759 194.3
[M+H-H2O]+ 394.04169 193.3
[M+HCOO]- 456.04263 210.8
[M+CH3COO]- 470.05828 212.0
[M+Na-2H]- 432.01910 195.8
[M]+ 411.04388 199.1
[M]- 411.04498 199.1
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.