CID 3033195

3,4,5-trimethoxythiobenzamide

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

COC1=CC(=CC(=C1OC)OC)C(=S)N

InChI

InChI=1S/C10H13NO3S/c1-12-7-4-6(10(11)15)5-8(13-2)9(7)14-3/h4-5H,1-3H3,(H2,11,15)

InChIKey

FCQGHVXXICVSIF-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 227.06161 Da
Monoisotopic Mass: 0.9
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]+	228.068886	147.3
[M+Na]+	250.050828	155.8
[M-H]-	226.054334	151.2
[M+NH4]+	245.095433	165.9
[M+K]+	266.024768	153.6
[M+H-H2O]+	210.058870	141.1
[M+HCOO]-	272.059811	166.3
[M+CH3COO]-	286.075461	191.9
[M+Na-2H]-	248.036276	148.0
[M]+	227.06106142	152.1
[M]-	227.06215858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe