CID 1810732

206761-70-8

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC(=S)NN
InChI
InChI=1S/C9H11N3O2S/c10-12-9(15)11-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5,10H2,(H2,11,12,15)
InChIKey
QDNGFJROOVPDTK-UHFFFAOYSA-N
Compound name
1-amino-3-(1,3-benzodioxol-5-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

225.0572 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06448 146.7
[M+Na]+ 248.04642 153.3
[M-H]- 224.04992 152.0
[M+NH4]+ 243.09102 164.5
[M+K]+ 264.02036 152.2
[M+H-H2O]+ 208.05446 140.7
[M+HCOO]- 270.05540 165.5
[M+CH3COO]- 284.07105 191.4
[M+Na-2H]- 246.03187 152.1
[M]+ 225.05665 146.8
[M]- 225.05775 146.8
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.