CID 11028581

2,6-dimethoxybenzene-1-thiol

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

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

InChI

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

InChIKey

XFYHALUXZFWGQO-UHFFFAOYSA-N

Compound name

2,6-dimethoxybenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 170.04015 Da
Monoisotopic Mass: 1.7
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	131.1
[M+Na]+	193.02937	140.9
[M-H]-	169.03287	135.8
[M+NH4]+	188.07397	152.8
[M+K]+	209.00331	139.3
[M+H-H2O]+	153.03741	125.8
[M+HCOO]-	215.03835	151.2
[M+CH3COO]-	229.05400	178.5
[M+Na-2H]-	191.01482	135.2
[M]+	170.03960	136.5
[M]-	170.04070	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe