CID 519009

2,5-dimethoxythiophenol

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

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

InChI

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

InChIKey

SESUUAOAUZDHHP-UHFFFAOYSA-N

Compound name

2,5-dimethoxybenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 358
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]+	171.047426	131.1
[M+Na]+	193.029368	140.9
[M-H]-	169.032874	135.8
[M+NH4]+	188.073973	152.8
[M+K]+	209.003308	139.3
[M+H-H2O]+	153.037410	125.8
[M+HCOO]-	215.038351	151.2
[M+CH3COO]-	229.054001	178.5
[M+Na-2H]-	191.014816	135.2
[M]+	170.03960142	136.5
[M]-	170.04069858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe