CID 3066613

110623-40-0

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂S

SMILES

CN1C(=NN(C1=S)C)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C11H11N3O2S/c1-13-10(12-14(2)11(13)17)7-3-4-8-9(5-7)16-6-15-8/h3-5H,6H2,1-2H3

InChIKey

VWCOOYWSPUKLGH-UHFFFAOYSA-N

Compound name

5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.0572 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]+	250.064476	153.1
[M+Na]+	272.046418	166.5
[M-H]-	248.049924	160.0
[M+NH4]+	267.091023	170.0
[M+K]+	288.020358	164.7
[M+H-H2O]+	232.054460	147.4
[M+HCOO]-	294.055401	168.9
[M+CH3COO]-	308.071051	167.1
[M+Na-2H]-	270.031866	153.8
[M]+	249.05665142	159.2
[M]-	249.05774858	159.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.