CID 16685

Tetrasul

Structural Information

Molecular Formula

C₁₂H₆Cl₄S

SMILES

C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl

InChI

InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H

InChIKey

QUWSDLYBOVGOCW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1
References: 9216
Patents: 321.89444 Da
Monoisotopic Mass: 6.5
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]+	322.901716	159.8
[M+Na]+	344.883658	170.9
[M-H]-	320.887164	163.9
[M+NH4]+	339.928263	176.1
[M+K]+	360.857598	163.7
[M+H-H2O]+	304.891700	156.5
[M+HCOO]-	366.892641	159.0
[M+CH3COO]-	380.908291	170.6
[M+Na-2H]-	342.869106	159.4
[M]+	321.89389142	164.0
[M]-	321.89498858	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe