CID 2758490

3,4-dimethoxythiobenzamide

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

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

InChI

InChI=1S/C9H11NO2S/c1-11-7-4-3-6(9(10)13)5-8(7)12-2/h3-5H,1-2H3,(H2,10,13)

InChIKey

KAOGWKRVOAXQDX-UHFFFAOYSA-N

Compound name

3,4-dimethoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 197.05106 Da
Monoisotopic Mass: 1.6
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]+	198.05834	141.2
[M+Na]+	220.04028	152.4
[M+NH4]+	215.08488	149.5
[M+K]+	236.01422	145.1
[M-H]-	196.04378	143.4
[M+Na-2H]-	218.02573	146.5
[M]+	197.05051	143.7
[M]-	197.05161	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe