CID 3040654

Brn 1246444

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S

SMILES

CN(C)C(=S)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H11NO2S/c1-11(2)10(14)7-3-4-8-9(5-7)13-6-12-8/h3-5H,6H2,1-2H3

InChIKey

AADYEFPKZQWOIT-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1,3-benzodioxole-5-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 209.05106 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]+	210.058336	144.6
[M+Na]+	232.040278	152.8
[M-H]-	208.043784	152.2
[M+NH4]+	227.084883	164.9
[M+K]+	248.014218	153.7
[M+H-H2O]+	192.048320	139.6
[M+HCOO]-	254.049261	162.4
[M+CH3COO]-	268.064911	188.8
[M+Na-2H]-	230.025726	148.6
[M]+	209.05051142	148.9
[M]-	209.05160858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.