CID 5270935

Akos024436141

Structural Information

Molecular Formula
C21H22ClN3OS3
SMILES
C1CCN(CC1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN3OS3/c22-16-8-6-15(7-9-16)18-13-17(19-5-4-12-28-19)23-25(18)20(26)14-29-21(27)24-10-2-1-3-11-24/h4-9,12,18H,1-3,10-11,13-14H2
InChIKey
CKCMRUWAWCROLR-UHFFFAOYSA-N
Compound name
[2-[3-(4-chlorophenyl)-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

463.06134 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.06862 203.8
[M+Na]+ 486.05056 211.6
[M-H]- 462.05406 212.0
[M+NH4]+ 481.09516 214.2
[M+K]+ 502.02450 203.5
[M+H-H2O]+ 446.05860 198.0
[M+HCOO]- 508.05954 200.8
[M+CH3COO]- 522.07519 210.9
[M+Na-2H]- 484.03601 195.4
[M]+ 463.06079 204.0
[M]- 463.06189 204.0
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.