CID 5277589

Akos024436136

Structural Information

Molecular Formula
C20H21N3OS3
SMILES
C1CCN(C1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=CC=C4
InChI
InChI=1S/C20H21N3OS3/c24-19(14-27-20(25)22-10-4-5-11-22)23-17(15-7-2-1-3-8-15)13-16(21-23)18-9-6-12-26-18/h1-3,6-9,12,17H,4-5,10-11,13-14H2
InChIKey
SFUIEHCWFYMPPB-UHFFFAOYSA-N
Compound name
[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.0847 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09198 196.4
[M+Na]+ 438.07392 205.3
[M-H]- 414.07742 205.9
[M+NH4]+ 433.11852 210.0
[M+K]+ 454.04786 199.4
[M+H-H2O]+ 398.08196 191.5
[M+HCOO]- 460.08290 200.9
[M+CH3COO]- 474.09855 205.3
[M+Na-2H]- 436.05937 187.2
[M]+ 415.08415 197.1
[M]- 415.08525 197.1
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.