CID 820084

2-[(3-methoxyphenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula

C₉H₁₀O₃S

SMILES

COC1=CC(=CC=C1)SCC(=O)O

InChI

InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChIKey

LMSQEBMMWJHLQK-UHFFFAOYSA-N

Compound name

2-(3-methoxyphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 198.03506 Da
Monoisotopic Mass: 1.9
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]+	199.042336	139.6
[M+Na]+	221.024278	147.4
[M-H]-	197.027784	142.3
[M+NH4]+	216.068883	158.8
[M+K]+	236.998218	144.9
[M+H-H2O]+	181.032320	134.0
[M+HCOO]-	243.033261	157.2
[M+CH3COO]-	257.048911	179.7
[M+Na-2H]-	219.009726	142.3
[M]+	198.03451142	143.2
[M]-	198.03560858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe