CID 16729256

Chembl243210

Structural Information

Molecular Formula
C13H12N6OS2
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NNC(=S)N3N
InChI
InChI=1S/C13H12N6OS2/c14-19-10(17-18-13(19)21)6-9-7-22-12(15-9)16-11(20)8-4-2-1-3-5-8/h1-5,7H,6,14H2,(H,18,21)(H,15,16,20)
InChIKey
DLIQZVFUDBYCQV-UHFFFAOYSA-N
Compound name
N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

332.0514 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05868 169.7
[M+Na]+ 355.04062 181.5
[M-H]- 331.04412 175.1
[M+NH4]+ 350.08522 181.9
[M+K]+ 371.01456 173.5
[M+H-H2O]+ 315.04866 162.5
[M+HCOO]- 377.04960 183.3
[M+CH3COO]- 391.06525 180.5
[M+Na-2H]- 353.02607 168.8
[M]+ 332.05085 171.3
[M]- 332.05195 171.3
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.