CID 86665133

3-bromo-4-cyanobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₃BrClNO₂S

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)Br)C#N

InChI

InChI=1S/C7H3BrClNO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H

InChIKey

BCIQSKZDKOJPFW-UHFFFAOYSA-N

Compound name

3-bromo-4-cyanobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 278.87564 Da
Monoisotopic Mass: 2.4
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]+	279.88292	143.2
[M+Na]+	301.86486	160.3
[M-H]-	277.86836	149.7
[M+NH4]+	296.90946	163.0
[M+K]+	317.83880	147.1
[M+H-H2O]+	261.87290	138.5
[M+HCOO]-	323.87384	155.6
[M+CH3COO]-	337.88949	200.3
[M+Na-2H]-	299.85031	149.3
[M]+	278.87509	159.4
[M]-	278.87619	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe