CID 123567

Propionic acid, 2-methyl-2-(m-tolylthio)-

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC1=CC(=CC=C1)SC(C)(C)C(=O)O

InChI

InChI=1S/C11H14O2S/c1-8-5-4-6-9(7-8)14-11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)

InChIKey

WGOAORVCXDQQPV-UHFFFAOYSA-N

Compound name

2-methyl-2-(3-methylphenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.07146 Da
Monoisotopic Mass: 3.0
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	145.4
[M+Na]+	233.060678	152.8
[M-H]-	209.064184	148.0
[M+NH4]+	228.105283	164.3
[M+K]+	249.034618	149.9
[M+H-H2O]+	193.068720	140.2
[M+HCOO]-	255.069661	160.6
[M+CH3COO]-	269.085311	184.0
[M+Na-2H]-	231.046126	147.8
[M]+	210.07091142	147.8
[M]-	210.07200858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe