CID 5270939

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

Structural Information

Molecular Formula
C21H23N3O2S3
SMILES
C1CCN(CC1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)O
InChI
InChI=1S/C21H23N3O2S3/c25-16-8-6-15(7-9-16)18-13-17(19-5-4-12-28-19)22-24(18)20(26)14-29-21(27)23-10-2-1-3-11-23/h4-9,12,18,25H,1-3,10-11,13-14H2
InChIKey
IVRKIRYKAOGNRL-UHFFFAOYSA-N
Compound name
[2-[3-(4-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.09525 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10253 199.6
[M+Na]+ 468.08447 206.2
[M-H]- 444.08797 206.2
[M+NH4]+ 463.12907 208.9
[M+K]+ 484.05841 198.5
[M+H-H2O]+ 428.09251 193.8
[M+HCOO]- 490.09345 199.8
[M+CH3COO]- 504.10910 206.3
[M+Na-2H]- 466.06992 192.0
[M]+ 445.09470 197.6
[M]- 445.09580 197.6
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.