CID 15664721

Methyl 3-[(phenylthio)methyl]benzoate

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]+	259.078716	157.2
[M+Na]+	281.060658	164.7
[M-H]-	257.064164	164.1
[M+NH4]+	276.105263	174.5
[M+K]+	297.034598	160.6
[M+H-H2O]+	241.068700	149.9
[M+HCOO]-	303.069641	175.9
[M+CH3COO]-	317.085291	193.3
[M+Na-2H]-	279.046106	159.9
[M]+	258.07089142	160.7
[M]-	258.07198858	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.