CID 198975

3583-60-6

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC(C)SC1=CC=C(C=C1)CC(=O)O

InChI

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

InChIKey

YTQYUIVFQJZMHZ-UHFFFAOYSA-N

Compound name

2-(4-propan-2-ylsulfanylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 210.07146 Da
Monoisotopic Mass: 2.9
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]+	211.07874	145.3
[M+Na]+	233.06068	152.0
[M-H]-	209.06418	147.7
[M+NH4]+	228.10528	164.0
[M+K]+	249.03462	149.1
[M+H-H2O]+	193.06872	139.6
[M+HCOO]-	255.06966	160.9
[M+CH3COO]-	269.08531	184.5
[M+Na-2H]-	231.04613	145.8
[M]+	210.07091	147.5
[M]-	210.07201	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe