CID 2778608

176225-10-8

Structural Information

Molecular Formula

C₇H₃BrClF₃O₂S

SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C7H3BrClF3O2S/c8-4-1-2-6(15(9,13)14)5(3-4)7(10,11)12/h1-3H

InChIKey

YFXYEMZYOMNQLD-UHFFFAOYSA-N

Compound name

4-bromo-2-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 279
Patents: 321.86777 Da
Monoisotopic Mass: 3.5
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]+	322.87505	145.3
[M+Na]+	344.85699	160.8
[M-H]-	320.86049	149.2
[M+NH4]+	339.90159	165.3
[M+K]+	360.83093	146.7
[M+H-H2O]+	304.86503	145.0
[M+HCOO]-	366.86597	153.7
[M+CH3COO]-	380.88162	195.5
[M+Na-2H]-	342.84244	151.1
[M]+	321.86722	164.6
[M]-	321.86832	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe