CID 44429547

Chembl232225

Structural Information

Molecular Formula
C23H19N11O4S3
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])SCC5=NNC(=S)N5N
InChI
InChI=1S/C23H19N11O4S3/c24-32-18(28-29-22(32)39)12-41-23-30-27-17(33(23)31-20(36)14-7-4-8-16(9-14)34(37)38)10-15-11-40-21(25-15)26-19(35)13-5-2-1-3-6-13/h1-9,11H,10,12,24H2,(H,29,39)(H,31,36)(H,25,26,35)
InChIKey
KEBKGTFHUQKJHH-UHFFFAOYSA-N
Compound name
N-[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.07837 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.08565 214.1
[M+Na]+ 632.06759 220.5
[M-H]- 608.07109 223.3
[M+NH4]+ 627.11219 212.0
[M+K]+ 648.04153 207.2
[M+H-H2O]+ 592.07563 212.2
[M+HCOO]- 654.07657 220.9
[M+CH3COO]- 668.09222 247.6
[M+Na-2H]- 630.05304 217.9
[M]+ 609.07782 213.2
[M]- 609.07892 213.2
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.