CID 2731078

206761-71-9

Structural Information

Molecular Formula

C₈H₉N₃O₂S

SMILES

C1OC2=C(O1)C=C(C=C2)NC(=S)NN

InChI

InChI=1S/C8H9N3O2S/c9-11-8(14)10-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H2,10,11,14)

InChIKey

CUFDXBXAIGZTLT-UHFFFAOYSA-N

Compound name

1-amino-3-(1,3-benzodioxol-5-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 211.04155 Da
Monoisotopic Mass: 0.4
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]+	212.04883	144.1
[M+Na]+	234.03077	152.3
[M+NH4]+	229.07537	152.1
[M+K]+	250.00471	148.3
[M-H]-	210.03427	149.3
[M+Na-2H]-	232.01622	147.0
[M]+	211.04100	146.8
[M]-	211.04210	146.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.