CID 2758488

3,4-dimethoxythioanisole

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

COC1=C(C=C(C=C1)SC)OC

InChI

InChI=1S/C9H12O2S/c1-10-8-5-4-7(12-3)6-9(8)11-2/h4-6H,1-3H3

InChIKey

MZQNRIUEBXIVOR-UHFFFAOYSA-N

Compound name

1,2-dimethoxy-4-methylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 184.0558 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]+	185.06308	137.3
[M+Na]+	207.04502	150.5
[M+NH4]+	202.08962	146.8
[M+K]+	223.01896	141.8
[M-H]-	183.04852	140.1
[M+Na-2H]-	205.03047	143.9
[M]+	184.05525	140.6
[M]-	184.05635	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe