CID 2060899

145736-64-7

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

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

InChI

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

InChIKey

QQBGVGAHINKAFG-UHFFFAOYSA-N

Compound name

2,3-dimethoxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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]+	198.058336	140.1
[M+Na]+	220.040278	148.4
[M-H]-	196.043784	143.8
[M+NH4]+	215.084883	159.7
[M+K]+	236.014218	145.8
[M+H-H2O]+	180.048320	134.1
[M+HCOO]-	242.049261	159.2
[M+CH3COO]-	256.064911	185.6
[M+Na-2H]-	218.025726	141.8
[M]+	197.05051142	142.6
[M]-	197.05160858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe