CID 199886

5219-64-7

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

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

InChI

InChI=1S/C10H12O2S/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)

InChIKey

UYGHXQNQIUVOES-UHFFFAOYSA-N

Compound name

2-methyl-2-phenylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 213
Patents: 196.0558 Da
Monoisotopic Mass: 2.6
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]+	197.063076	141.8
[M+Na]+	219.045018	148.8
[M-H]-	195.048524	144.3
[M+NH4]+	214.089623	161.0
[M+K]+	235.018958	146.1
[M+H-H2O]+	179.053060	136.6
[M+HCOO]-	241.054001	157.4
[M+CH3COO]-	255.069651	179.8
[M+Na-2H]-	217.030466	145.3
[M]+	196.05525142	143.5
[M]-	196.05634858	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe