CID 5270941

Akos024436204

Structural Information

Molecular Formula
C21H22FN3OS3
SMILES
C1CCN(CC1)C(=S)SCC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H22FN3OS3/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
MNSCDGRDUHDQRO-UHFFFAOYSA-N
Compound name
[2-[3-(4-fluorophenyl)-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

447.0909 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09818 199.0
[M+Na]+ 470.08012 206.5
[M-H]- 446.08362 205.7
[M+NH4]+ 465.12472 209.1
[M+K]+ 486.05406 198.6
[M+H-H2O]+ 430.08816 191.9
[M+HCOO]- 492.08910 199.4
[M+CH3COO]- 506.10475 206.0
[M+Na-2H]- 468.06557 190.6
[M]+ 447.09035 196.6
[M]- 447.09145 196.6
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.