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: 107
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]+	229.05290	148.1
[M+Na]+	251.03484	159.2
[M+NH4]+	246.07944	155.4
[M+K]+	267.00878	152.4
[M-H]-	227.03834	148.7
[M+Na-2H]-	249.02029	152.4
[M]+	228.04507	150.2
[M]-	228.04617	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe