CID 8305

Tetradifon

Structural Information

Molecular Formula

C₁₂H₆Cl₄O₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl

InChI

InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H

InChIKey

MLGCXEBRWGEOQX-UHFFFAOYSA-N

Compound name

1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 49
References: 23834
Patents: 353.88425 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]+	354.89153	166.9
[M+Na]+	376.87347	178.5
[M-H]-	352.87697	171.9
[M+NH4]+	371.91807	182.0
[M+K]+	392.84741	171.8
[M+H-H2O]+	336.88151	163.8
[M+HCOO]-	398.88245	165.6
[M+CH3COO]-	412.89810	206.0
[M+Na-2H]-	374.85892	167.5
[M]+	353.88370	172.2
[M]-	353.88480	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe