CID 15323598

118089-89-7

Structural Information

Molecular Formula

C₈H₆BrF₃O₂S

SMILES

C1=CC(=CC=C1CBr)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C8H6BrF3O2S/c9-5-6-1-3-7(4-2-6)15(13,14)8(10,11)12/h1-4H,5H2

InChIKey

HOUVBAVXMFCMRJ-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 301.9224 Da
Monoisotopic Mass: 3.2
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]+	302.92968	147.1
[M+Na]+	324.91162	160.6
[M-H]-	300.91512	150.4
[M+NH4]+	319.95622	166.7
[M+K]+	340.88556	148.0
[M+H-H2O]+	284.91966	145.6
[M+HCOO]-	346.92060	159.4
[M+CH3COO]-	360.93625	193.7
[M+Na-2H]-	322.89707	153.0
[M]+	301.92185	164.6
[M]-	301.92295	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe