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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.94600	150.4
[M+Na]+	320.92794	149.8
[M+NH4]+	315.97254	153.1
[M+K]+	336.90188	149.5
[M-H]-	296.93144	147.5
[M+Na-2H]-	318.91339	151.4
[M]+	297.93817	148.5
[M]-	297.93927	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe