CID 2783234

208186-71-4

Structural Information

Molecular Formula
C8H6BrF3N2S
SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)NC(=S)N
InChI
InChI=1S/C8H6BrF3N2S/c9-4-1-2-6(14-7(13)15)5(3-4)8(10,11)12/h1-3H,(H3,13,14,15)
InChIKey
HXTGSKARZANHPM-UHFFFAOYSA-N
Compound name
[4-bromo-2-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

297.93872 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.945996 147.8
[M+Na]+ 320.927938 159.5
[M-H]- 296.931444 150.1
[M+NH4]+ 315.972543 166.5
[M+K]+ 336.901878 145.3
[M+H-H2O]+ 280.935980 144.5
[M+HCOO]- 342.936921 160.8
[M+CH3COO]- 356.952571 200.0
[M+Na-2H]- 318.913386 150.7
[M]+ 297.93817142 160.8
[M]- 297.93926858 160.8
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