CID 5270938

Akos024436158

Structural Information

Molecular Formula
C21H23N3O2S3
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C(=O)CSC(=S)N3CCCC3)C4=CC=CS4
InChI
InChI=1S/C21H23N3O2S3/c1-26-16-8-6-15(7-9-16)18-13-17(19-5-4-12-28-19)22-24(18)20(25)14-29-21(27)23-10-2-3-11-23/h4-9,12,18H,2-3,10-11,13-14H2,1H3
InChIKey
UWZANWYHLVYGCG-UHFFFAOYSA-N
Compound name
[2-[3-(4-methoxyphenyl)-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

445.09525 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10253 203.5
[M+Na]+ 468.08447 212.1
[M-H]- 444.08797 213.0
[M+NH4]+ 463.12907 216.0
[M+K]+ 484.05841 206.5
[M+H-H2O]+ 428.09251 198.7
[M+HCOO]- 490.09345 207.8
[M+CH3COO]- 504.10910 211.9
[M+Na-2H]- 466.06992 193.9
[M]+ 445.09470 206.1
[M]- 445.09580 206.1
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.