CID 5270936

Akos024436142

Structural Information

Molecular Formula
C20H20ClN3OS3
SMILES
C1CCN(C1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H20ClN3OS3/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
AGWRAKVORWZXFU-UHFFFAOYSA-N
Compound name
[2-[3-(4-chlorophenyl)-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

449.04572 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05300 204.3
[M+Na]+ 472.03494 214.0
[M-H]- 448.03844 214.1
[M+NH4]+ 467.07954 217.5
[M+K]+ 488.00888 207.2
[M+H-H2O]+ 432.04298 199.7
[M+HCOO]- 494.04392 204.1
[M+CH3COO]- 508.05957 212.8
[M+Na-2H]- 470.02039 194.0
[M]+ 449.04517 206.9
[M]- 449.04627 206.9
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.