CID 12953388

2-(4-bromophenyl)thioacetamide

Structural Information

Molecular Formula
C8H8BrNS
SMILES
C1=CC(=CC=C1CC(=S)N)Br
InChI
InChI=1S/C8H8BrNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey
YAXPTWNWOBQNPG-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

228.95609 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.963366 132.9
[M+Na]+ 251.945308 144.5
[M-H]- 227.948814 139.0
[M+NH4]+ 246.989913 154.7
[M+K]+ 267.919248 131.7
[M+H-H2O]+ 211.953350 132.9
[M+HCOO]- 273.954291 149.7
[M+CH3COO]- 287.969941 187.6
[M+Na-2H]- 249.930756 137.6
[M]+ 228.95554142 150.5
[M]- 228.95663858 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe