CID 5270942

Akos024436205

Structural Information

Molecular Formula
C20H20FN3OS3
SMILES
C1CCN(C1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H20FN3OS3/c21-15-7-5-14(6-8-15)17-12-16(18-4-3-11-27-18)22-24(17)19(25)13-28-20(26)23-9-1-2-10-23/h3-8,11,17H,1-2,9-10,12-13H2
InChIKey
SJKAFIMFJROESH-UHFFFAOYSA-N
Compound name
[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.07526 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.08254 197.7
[M+Na]+ 456.06448 207.2
[M-H]- 432.06798 206.1
[M+NH4]+ 451.10908 210.7
[M+K]+ 472.03842 200.7
[M+H-H2O]+ 416.07252 192.1
[M+HCOO]- 478.07346 201.1
[M+CH3COO]- 492.08911 206.3
[M+Na-2H]- 454.04993 187.6
[M]+ 433.07471 198.1
[M]- 433.07581 198.1
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.