CID 5270944

Akos024436209

Structural Information

Molecular Formula
C21H23N3OS3
SMILES
CC1=CC=C(C=C1)C2CC(=NN2C(=O)CSC(=S)N3CCCC3)C4=CC=CS4
InChI
InChI=1S/C21H23N3OS3/c1-15-6-8-16(9-7-15)18-13-17(19-5-4-12-27-19)22-24(18)20(25)14-28-21(26)23-10-2-3-11-23/h4-9,12,18H,2-3,10-11,13-14H2,1H3
InChIKey
SDLLYTRBUXKMAV-UHFFFAOYSA-N
Compound name
[2-[3-(4-methylphenyl)-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

429.1003 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10758 200.3
[M+Na]+ 452.08952 209.4
[M-H]- 428.09302 209.9
[M+NH4]+ 447.13412 213.5
[M+K]+ 468.06346 203.1
[M+H-H2O]+ 412.09756 195.4
[M+HCOO]- 474.09850 204.3
[M+CH3COO]- 488.11415 209.0
[M+Na-2H]- 450.07497 190.2
[M]+ 429.09975 201.7
[M]- 429.10085 201.7
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.