CID 50998042

1208077-08-0

Structural Information

Molecular Formula

C₆H₂BrCl₂FO₂S

SMILES

C1=CC(=C(C(=C1S(=O)(=O)Cl)F)Cl)Br

InChI

InChI=1S/C6H2BrCl2FO2S/c7-3-1-2-4(13(9,11)12)6(10)5(3)8/h1-2H

InChIKey

KOMLWVRJYMSGOG-UHFFFAOYSA-N

Compound name

4-bromo-3-chloro-2-fluorobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 305.832 Da
Monoisotopic Mass: 3.4
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]+	306.839276	136.3
[M+Na]+	328.821218	153.1
[M-H]-	304.824724	142.8
[M+NH4]+	323.865823	157.8
[M+K]+	344.795158	138.5
[M+H-H2O]+	288.829260	138.8
[M+HCOO]-	350.830201	143.8
[M+CH3COO]-	364.845851	193.3
[M+Na-2H]-	326.806666	142.2
[M]+	305.83145142	159.2
[M]-	305.83254858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe