CID 21317118

2-[4-(methylsulfanyl)phenoxy]propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

CC(C(=O)O)OC1=CC=C(C=C1)SC

InChI

InChI=1S/C10H12O3S/c1-7(10(11)12)13-8-3-5-9(14-2)6-4-8/h3-7H,1-2H3,(H,11,12)

InChIKey

MEWMSMRFZJJBNA-UHFFFAOYSA-N

Compound name

2-(4-methylsulfanylphenoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 212.05072 Da
Monoisotopic Mass: 2.2
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]+	213.057996	144.3
[M+Na]+	235.039938	151.3
[M-H]-	211.043444	146.8
[M+NH4]+	230.084543	162.8
[M+K]+	251.013878	149.1
[M+H-H2O]+	195.047980	138.5
[M+HCOO]-	257.048921	160.5
[M+CH3COO]-	271.064571	183.6
[M+Na-2H]-	233.025386	145.3
[M]+	212.05017142	147.6
[M]-	212.05126858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe