CID 45040716

4-bromo-2-methylthiobenzamide

Structural Information

Molecular Formula
C8H8BrNS
SMILES
CC1=C(C=CC(=C1)Br)C(=S)N
InChI
InChI=1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKey
KANLQQZRNHDXHE-UHFFFAOYSA-N
Compound name
4-bromo-2-methylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

228.95609 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.963366 132.3
[M+Na]+ 251.945308 144.7
[M-H]- 227.948814 138.8
[M+NH4]+ 246.989913 154.4
[M+K]+ 267.919248 131.9
[M+H-H2O]+ 211.953350 132.5
[M+HCOO]- 273.954291 149.1
[M+CH3COO]- 287.969941 188.6
[M+Na-2H]- 249.930756 136.4
[M]+ 228.95554142 150.3
[M]- 228.95663858 150.3
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