CID 2736361

2252-45-1

Structural Information

Molecular Formula

C₇H₄BrF₃S

SMILES

C1=CC(=CC(=C1)Br)SC(F)(F)F

InChI

InChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H

InChIKey

OLHXBVBNFOHXOB-UHFFFAOYSA-N

Compound name

1-bromo-3-(trifluoromethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 255.91692 Da
Monoisotopic Mass: 4.3
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]+	256.92420	143.5
[M+Na]+	278.90614	145.3
[M+NH4]+	273.95074	147.5
[M+K]+	294.88008	143.5
[M-H]-	254.90964	140.8
[M+Na-2H]-	276.89159	145.8
[M]+	255.91637	142.2
[M]-	255.91747	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe