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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.048826 142.2
[M+Na]+ 234.030768 149.3
[M-H]- 210.034274 147.7
[M+NH4]+ 229.075373 160.6
[M+K]+ 250.004708 148.4
[M+H-H2O]+ 194.038810 136.4
[M+HCOO]- 256.039751 161.3
[M+CH3COO]- 270.055401 188.4
[M+Na-2H]- 232.016216 148.1
[M]+ 211.04100142 142.0
[M]- 211.04209858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.