CID 34165

S-phenyl p-chlorothiobenzoate

Structural Information

Molecular Formula

C₁₃H₉ClOS

SMILES

C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H9ClOS/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H

InChIKey

OFQMTTINDMBGFA-UHFFFAOYSA-N

Compound name

S-phenyl 4-chlorobenzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 248.00627 Da
Monoisotopic Mass: 4.5
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]+	249.01355	151.2
[M+Na]+	270.99549	167.3
[M+NH4]+	266.04009	161.7
[M+K]+	286.96943	156.3
[M-H]-	246.99899	156.7
[M+Na-2H]-	268.98094	161.4
[M]+	248.00572	156.1
[M]-	248.00682	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe