CID 44429540

Chembl401232

Structural Information

Molecular Formula
C18H17ClN10O2S3
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=C(C=C3)Cl)SCC4=NNC(=S)N4N
InChI
InChI=1S/C18H17ClN10O2S3/c1-9(30)21-16-22-12(7-33-16)6-13-23-26-18(34-8-14-24-25-17(32)28(14)20)29(13)27-15(31)10-2-4-11(19)5-3-10/h2-5,7H,6,8,20H2,1H3,(H,25,32)(H,27,31)(H,21,22,30)
InChIKey
LAWOCVKXFRMRAS-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

536.03864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.04592 207.5
[M+Na]+ 559.02786 219.7
[M-H]- 535.03136 214.2
[M+NH4]+ 554.07246 211.3
[M+K]+ 575.00180 210.1
[M+H-H2O]+ 519.03590 202.9
[M+HCOO]- 581.03684 209.7
[M+CH3COO]- 595.05249 214.5
[M+Na-2H]- 557.01331 203.5
[M]+ 536.03809 212.9
[M]- 536.03919 212.9
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.