CID 97117

S-phenyl benzenecarbothioate

Structural Information

Molecular Formula

C₁₃H₁₀OS

SMILES

C1=CC=C(C=C1)C(=O)SC2=CC=CC=C2

InChI

InChI=1S/C13H10OS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

InChIKey

VCQYDZJGTXAFRL-UHFFFAOYSA-N

Compound name

S-phenyl benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 745
Patents: 214.04524 Da
Monoisotopic Mass: 3.9
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]+	215.05252	144.6
[M+Na]+	237.03446	159.6
[M+NH4]+	232.07906	154.9
[M+K]+	253.00840	149.3
[M-H]-	213.03796	150.1
[M+Na-2H]-	235.01991	155.1
[M]+	214.04469	149.0
[M]-	214.04579	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe