CID 25226707

Chembl459339

Structural Information

Molecular Formula
C16H12BrN3OS2
SMILES
C1=CC=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=CC=CC=C3Br
InChI
InChI=1S/C16H12BrN3OS2/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
DFYWFPFWFPTKOH-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-(4-phenylthiadiazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.9605 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.96778 164.8
[M+Na]+ 427.94972 177.5
[M-H]- 403.95322 175.0
[M+NH4]+ 422.99432 179.9
[M+K]+ 443.92366 163.0
[M+H-H2O]+ 387.95776 164.1
[M+HCOO]- 449.95870 177.2
[M+CH3COO]- 463.97435 178.0
[M+Na-2H]- 425.93517 168.4
[M]+ 404.95995 186.0
[M]- 404.96105 186.0
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.