CID 15664721

137571-38-1

Structural Information

Molecular Formula

C₁₅H₁₄O₂S

SMILES

COC(=O)C1=CC=CC(=C1)CSC2=CC=CC=C2

InChI

InChI=1S/C15H14O2S/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3

InChIKey

URECULOMFFFPEL-UHFFFAOYSA-N

Compound name

methyl 3-(phenylsulfanylmethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 258.07144 Da
Monoisotopic Mass: 4.4
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]+	259.07872	156.8
[M+Na]+	281.06066	171.2
[M+NH4]+	276.10526	166.2
[M+K]+	297.03460	161.1
[M-H]-	257.06416	161.8
[M+Na-2H]-	279.04611	166.1
[M]+	258.07089	160.9
[M]-	258.07199	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.