CID 2777876

2-[(trifluoromethyl)thio]benzyl bromide

Structural Information

Molecular Formula

C₈H₆BrF₃S

SMILES

C1=CC=C(C(=C1)CBr)SC(F)(F)F

InChI

InChI=1S/C8H6BrF3S/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2

InChIKey

ZSBCQBRVNBLWAW-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 269.93256 Da
Monoisotopic Mass: 4.2
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]+	270.939836	141.0
[M+Na]+	292.921778	154.1
[M-H]-	268.925284	144.2
[M+NH4]+	287.966383	162.1
[M+K]+	308.895718	141.5
[M+H-H2O]+	252.929820	139.5
[M+HCOO]-	314.930761	154.1
[M+CH3COO]-	328.946411	191.3
[M+Na-2H]-	290.907226	146.1
[M]+	269.93201142	157.8
[M]-	269.93310858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe