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]+ 226.064476 146.7
[M+Na]+ 248.046418 153.3
[M-H]- 224.049924 152.0
[M+NH4]+ 243.091023 164.5
[M+K]+ 264.020358 152.2
[M+H-H2O]+ 208.054460 140.7
[M+HCOO]- 270.055401 165.5
[M+CH3COO]- 284.071051 191.4
[M+Na-2H]- 246.031866 152.1
[M]+ 225.05665142 146.8
[M]- 225.05774858 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.