CID 18510459

59621-76-0

Structural Information

Molecular Formula

C₁₂H₉ClOS

SMILES

C1=CC(=CC=C1OC2=CC=C(C=C2)Cl)S

InChI

InChI=1S/C12H9ClOS/c13-9-1-3-10(4-2-9)14-11-5-7-12(15)8-6-11/h1-8,15H

InChIKey

AFXSLKKTDUYDIR-UHFFFAOYSA-N

Compound name

4-(4-chlorophenoxy)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 236.00627 Da
Monoisotopic Mass: 3.5
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]+	237.01355	147.1
[M+Na]+	258.99549	164.2
[M+NH4]+	254.04009	158.2
[M+K]+	274.96943	152.8
[M-H]-	234.99899	153.3
[M+Na-2H]-	256.98094	157.8
[M]+	236.00572	152.4
[M]-	236.00682	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe