CID 3087630

115398-67-9

Structural Information

Molecular Formula

C₁₀H₁₀N₄O₃S

SMILES

C1OC2=C(O1)C=C(C=C2)OCC3=NNC(=S)N3N

InChI

InChI=1S/C10H10N4O3S/c11-14-9(12-13-10(14)18)4-15-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,11H2,(H,13,18)

InChIKey

BYHZJNRZNWZUOA-UHFFFAOYSA-N

Compound name

4-amino-3-(1,3-benzodioxol-5-yloxymethyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.04736 Da
Monoisotopic Mass: 0.7
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]+	267.054636	154.7
[M+Na]+	289.036578	165.8
[M-H]-	265.040084	159.5
[M+NH4]+	284.081183	169.1
[M+K]+	305.010518	163.5
[M+H-H2O]+	249.044620	148.5
[M+HCOO]-	311.045561	169.9
[M+CH3COO]-	325.061211	167.1
[M+Na-2H]-	287.022026	156.5
[M]+	266.04681142	158.0
[M]-	266.04790858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.