CID 94772

777-80-0

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC(CSC1=CC=CC=C1)C(=O)OC

InChI

InChI=1S/C11H14O2S/c1-9(11(12)13-2)8-14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

GLYXACFPCLUSBA-UHFFFAOYSA-N

Compound name

methyl 2-methyl-3-phenylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.07146 Da
Monoisotopic Mass: 2.8
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]+	211.078736	146.1
[M+Na]+	233.060678	152.5
[M-H]-	209.064184	149.6
[M+NH4]+	228.105283	165.3
[M+K]+	249.034618	150.5
[M+H-H2O]+	193.068720	139.9
[M+HCOO]-	255.069661	163.3
[M+CH3COO]-	269.085311	185.3
[M+Na-2H]-	231.046126	147.6
[M]+	210.07091142	149.7
[M]-	210.07200858	149.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.