CID 2777882

21101-63-3

Structural Information

Molecular Formula

C₈H₆BrF₃S

SMILES

C1=CC(=CC=C1CBr)SC(F)(F)F

InChI

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

InChIKey

VAYGJBCOCRVROJ-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 269
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]+	270.93984	141.0
[M+Na]+	292.92178	154.1
[M-H]-	268.92528	144.2
[M+NH4]+	287.96638	162.1
[M+K]+	308.89572	141.5
[M+H-H2O]+	252.92982	139.5
[M+HCOO]-	314.93076	154.1
[M+CH3COO]-	328.94641	191.3
[M+Na-2H]-	290.90723	146.1
[M]+	269.93201	157.8
[M]-	269.93311	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe