CID 112694286

5-bromo-2-cyanobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₃BrClNO₂S

SMILES

C1=CC(=C(C=C1Br)S(=O)(=O)Cl)C#N

InChI

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

InChIKey

BPGQSAVORPJKIJ-UHFFFAOYSA-N

Compound name

5-bromo-2-cyanobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
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	134.0
[M+Na]+	301.86486	138.6
[M+NH4]+	296.90946	136.4
[M+K]+	317.83880	134.9
[M-H]-	277.86836	128.1
[M+Na-2H]-	299.85031	136.3
[M]+	278.87509	131.9
[M]-	278.87619	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe