CID 5277590

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

Structural Information

Molecular Formula
C21H23N3OS3
SMILES
C1CCN(CC1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=CC=C4
InChI
InChI=1S/C21H23N3OS3/c25-20(15-28-21(26)23-11-5-2-6-12-23)24-18(16-8-3-1-4-9-16)14-17(22-24)19-10-7-13-27-19/h1,3-4,7-10,13,18H,2,5-6,11-12,14-15H2
InChIKey
FFQYIRBXGDJGLR-UHFFFAOYSA-N
Compound name
[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] piperidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.1003 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10758 197.3
[M+Na]+ 452.08952 204.2
[M-H]- 428.09302 205.0
[M+NH4]+ 447.13412 207.9
[M+K]+ 468.06346 196.8
[M+H-H2O]+ 412.09756 190.9
[M+HCOO]- 474.09850 198.8
[M+CH3COO]- 488.11415 204.6
[M+Na-2H]- 450.07497 189.8
[M]+ 429.09975 195.3
[M]- 429.10085 195.3
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.