CID 2758491

114980-23-3

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

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

InChI

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

InChIKey

TXHRWTBNPOCFIT-UHFFFAOYSA-N

Compound name

3,5-dimethoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 197.05106 Da
Monoisotopic Mass: 1.3
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	140.1
[M+Na]+	220.04028	148.4
[M-H]-	196.04378	143.8
[M+NH4]+	215.08488	159.7
[M+K]+	236.01422	145.8
[M+H-H2O]+	180.04832	134.1
[M+HCOO]-	242.04926	159.2
[M+CH3COO]-	256.06491	185.6
[M+Na-2H]-	218.02573	141.8
[M]+	197.05051	142.6
[M]-	197.05161	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe