CID 44429505

Chembl439021

Structural Information

Molecular Formula
C24H20Cl2N8O4S2
SMILES
C1=CC=C(C=C1)C(=O)NNC(=O)CSC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)CC4=CSC(=N4)NC(=O)CCl
InChI
InChI=1S/C24H20Cl2N8O4S2/c25-11-19(35)28-23-27-17(12-39-23)10-18-29-32-24(34(18)33-22(38)15-6-8-16(26)9-7-15)40-13-20(36)30-31-21(37)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,30,36)(H,31,37)(H,33,38)(H,27,28,35)
InChIKey
HJQYXADEUQKZTJ-UHFFFAOYSA-N
Compound name
N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

618.0426 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.04988 228.4
[M+Na]+ 641.03182 233.9
[M-H]- 617.03532 237.7
[M+NH4]+ 636.07642 230.0
[M+K]+ 657.00576 227.3
[M+H-H2O]+ 601.03986 220.4
[M+HCOO]- 663.04080 232.6
[M+CH3COO]- 677.05645 233.7
[M+Na-2H]- 639.01727 227.7
[M]+ 618.04205 236.9
[M]- 618.04315 236.9
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

No patent data available for this compound.