CID 725038

95735-63-0

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

COC1=C(C=C(C=C1)SCC(=O)O)OC

InChI

InChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

InChIKey

ANVXBTSSFGHHBD-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 228.04562 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]+	229.052896	146.6
[M+Na]+	251.034838	154.6
[M-H]-	227.038344	149.4
[M+NH4]+	246.079443	164.7
[M+K]+	267.008778	152.5
[M+H-H2O]+	211.042880	140.7
[M+HCOO]-	273.043821	164.1
[M+CH3COO]-	287.059471	185.9
[M+Na-2H]-	249.020286	148.3
[M]+	228.04507142	152.4
[M]-	228.04616858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe