CID 90172

Bis(p-chlorobenzyl) sulphide

Structural Information

Molecular Formula

C₁₄H₁₂Cl₂S

SMILES

C1=CC(=CC=C1CSCC2=CC=C(C=C2)Cl)Cl

InChI

InChI=1S/C14H12Cl2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2

InChIKey

ITVKOVQVBCQQGY-UHFFFAOYSA-N

Compound name

1-chloro-4-[(4-chlorophenyl)methylsulfanylmethyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 282.00366 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]+	283.010936	156.8
[M+Na]+	304.992878	166.7
[M-H]-	280.996384	163.2
[M+NH4]+	300.037483	174.9
[M+K]+	320.966818	159.1
[M+H-H2O]+	265.000920	151.6
[M+HCOO]-	327.001861	166.5
[M+CH3COO]-	341.017511	169.1
[M+Na-2H]-	302.978326	159.2
[M]+	282.00311142	162.0
[M]-	282.00420858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe