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

97
Patents

228.95609 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.96337 132.3
[M+Na]+ 251.94531 144.7
[M-H]- 227.94881 138.8
[M+NH4]+ 246.98991 154.4
[M+K]+ 267.91925 131.9
[M+H-H2O]+ 211.95335 132.5
[M+HCOO]- 273.95429 149.1
[M+CH3COO]- 287.96994 188.6
[M+Na-2H]- 249.93076 136.4
[M]+ 228.95554 150.3
[M]- 228.95664 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