CID 72212615

1196152-18-7

Structural Information

Molecular Formula

C₈H₈BrClO₂S

SMILES

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

InChI

InChI=1S/C8H8BrClO2S/c9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3,6H,4-5H2

InChIKey

PXNBANXMHMPBAV-UHFFFAOYSA-N

Compound name

2-(3-bromophenyl)ethanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 281.91168 Da
Monoisotopic Mass: 3.0
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]+	282.91896	139.8
[M+Na]+	304.90090	153.9
[M-H]-	280.90440	147.0
[M+NH4]+	299.94550	161.4
[M+K]+	320.87484	140.4
[M+H-H2O]+	264.90894	141.7
[M+HCOO]-	326.90988	152.4
[M+CH3COO]-	340.92553	189.9
[M+Na-2H]-	302.88635	146.8
[M]+	281.91113	163.1
[M]-	281.91223	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe