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

15
Patents

297.93872 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.94600 147.8
[M+Na]+ 320.92794 159.5
[M-H]- 296.93144 150.1
[M+NH4]+ 315.97254 166.5
[M+K]+ 336.90188 145.3
[M+H-H2O]+ 280.93598 144.5
[M+HCOO]- 342.93692 160.8
[M+CH3COO]- 356.95257 200.0
[M+Na-2H]- 318.91339 150.7
[M]+ 297.93817 160.8
[M]- 297.93927 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