CID 136539

3,4-dimethoxythiophenol

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

COC1=C(C=C(C=C1)S)OC

InChI

InChI=1S/C8H10O2S/c1-9-7-4-3-6(11)5-8(7)10-2/h3-5,11H,1-2H3

InChIKey

MTKAJLNGIVXZIS-UHFFFAOYSA-N

Compound name

3,4-dimethoxybenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 728
Patents: 170.04015 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]+	171.04743	132.9
[M+Na]+	193.02937	146.3
[M+NH4]+	188.07397	142.5
[M+K]+	209.00331	137.9
[M-H]-	169.03287	135.7
[M+Na-2H]-	191.01482	139.7
[M]+	170.03960	136.2
[M]-	170.04070	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe