CID 17943

2905-24-0

Structural Information

Molecular Formula

C₆H₄BrClO₂S

SMILES

C1=CC(=CC(=C1)Br)S(=O)(=O)Cl

InChI

InChI=1S/C6H4BrClO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H

InChIKey

PJGOLCXVWIYXRQ-UHFFFAOYSA-N

Compound name

3-bromobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2061
Patents: 253.88039 Da
Monoisotopic Mass: 2.8
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]+	254.88767	130.7
[M+Na]+	276.86961	145.6
[M-H]-	252.87311	138.3
[M+NH4]+	271.91421	153.3
[M+K]+	292.84355	132.6
[M+H-H2O]+	236.87765	133.0
[M+HCOO]-	298.87859	143.9
[M+CH3COO]-	312.89424	184.3
[M+Na-2H]-	274.85506	138.7
[M]+	253.87984	153.4
[M]-	253.88094	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe