CID 25226704

Chembl459337

Structural Information

Molecular Formula
C16H12ClN3OS2
SMILES
C1=CC=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C16H12ClN3OS2/c17-12-8-4-5-9-13(12)18-14(21)10-22-16-15(19-20-23-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)
InChIKey
BEMYFBNOYZZBEW-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-(4-phenylthiadiazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.01102 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.01830 177.1
[M+Na]+ 384.00024 186.9
[M-H]- 360.00374 184.7
[M+NH4]+ 379.04484 190.4
[M+K]+ 399.97418 178.8
[M+H-H2O]+ 344.00828 169.6
[M+HCOO]- 406.00922 186.1
[M+CH3COO]- 420.02487 187.6
[M+Na-2H]- 381.98569 177.2
[M]+ 361.01047 181.6
[M]- 361.01157 181.6
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.