CID 2756845

13610-11-2

Structural Information

Molecular Formula

C₁₂H₈BrClO₂S

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)Br)S(=O)(=O)Cl

InChI

InChI=1S/C12H8BrClO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H

InChIKey

SSBVDUAYXSMLTR-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 329.91168 Da
Monoisotopic Mass: 5.1
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]+	330.91896	151.9
[M+Na]+	352.90090	166.3
[M-H]-	328.90440	162.2
[M+NH4]+	347.94550	171.5
[M+K]+	368.87484	152.4
[M+H-H2O]+	312.90894	153.1
[M+HCOO]-	374.90988	164.8
[M+CH3COO]-	388.92553	198.1
[M+Na-2H]-	350.88635	158.8
[M]+	329.91113	174.9
[M]-	329.91223	174.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe