CID 46889224

Chembl1088506

Structural Information

Molecular Formula
C21H19Cl3N4OS
SMILES
CSC1=C(N=C(N1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCC4
InChI
InChI=1S/C21H19Cl3N4OS/c1-30-21-18(20(29)26-27-10-2-3-11-27)25-19(16-9-6-14(23)12-17(16)24)28(21)15-7-4-13(22)5-8-15/h4-9,12H,2-3,10-11H2,1H3,(H,26,29)
InChIKey
HYQPTXFCPLFWMJ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylsulfanyl-N-pyrrolidin-1-ylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

480.03452 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.04180 211.3
[M+Na]+ 503.02374 220.7
[M-H]- 479.02724 219.4
[M+NH4]+ 498.06834 220.8
[M+K]+ 518.99768 212.7
[M+H-H2O]+ 463.03178 202.2
[M+HCOO]- 525.03272 211.2
[M+CH3COO]- 539.04837 218.8
[M+Na-2H]- 501.00919 203.3
[M]+ 480.03397 215.8
[M]- 480.03507 215.8
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

patents stripe