CID 2736425

4-bromo-2-(trifluoromethoxy)thiophenol

Structural Information

Molecular Formula

C₇H₄BrF₃OS

SMILES

C1=CC(=C(C=C1Br)OC(F)(F)F)S

InChI

InChI=1S/C7H4BrF3OS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11/h1-3,13H

InChIKey

WWZNHDMEBZHFTK-UHFFFAOYSA-N

Compound name

4-bromo-2-(trifluoromethoxy)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 271.91183 Da
Monoisotopic Mass: 3.9
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]+	272.91911	139.1
[M+Na]+	294.90105	153.2
[M-H]-	270.90455	142.7
[M+NH4]+	289.94565	160.3
[M+K]+	310.87499	141.2
[M+H-H2O]+	254.90909	137.7
[M+HCOO]-	316.91003	152.7
[M+CH3COO]-	330.92568	191.3
[M+Na-2H]-	292.88650	144.2
[M]+	271.91128	157.2
[M]-	271.91238	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe