CID 5270940

[2-[3-(4-hydroxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl] pyrrolidine-1-carbodithioate

Structural Information

Molecular Formula
C20H21N3O2S3
SMILES
C1CCN(C1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)O
InChI
InChI=1S/C20H21N3O2S3/c24-15-7-5-14(6-8-15)17-12-16(18-4-3-11-27-18)21-23(17)19(25)13-28-20(26)22-9-1-2-10-22/h3-8,11,17,24H,1-2,9-10,12-13H2
InChIKey
DDNMBTJSNBMPNM-UHFFFAOYSA-N
Compound name
[2-[3-(4-hydroxyphenyl)-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

431.0796 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08688 198.7
[M+Na]+ 454.06882 207.2
[M-H]- 430.07232 207.1
[M+NH4]+ 449.11342 211.0
[M+K]+ 470.04276 201.0
[M+H-H2O]+ 414.07686 194.4
[M+HCOO]- 476.07780 201.8
[M+CH3COO]- 490.09345 206.9
[M+Na-2H]- 452.05427 189.4
[M]+ 431.07905 199.4
[M]- 431.08015 199.4
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.