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]+ 212.04883 142.2
[M+Na]+ 234.03077 149.3
[M-H]- 210.03427 147.7
[M+NH4]+ 229.07537 160.6
[M+K]+ 250.00471 148.4
[M+H-H2O]+ 194.03881 136.4
[M+HCOO]- 256.03975 161.3
[M+CH3COO]- 270.05540 188.4
[M+Na-2H]- 232.01622 148.1
[M]+ 211.04100 142.0
[M]- 211.04210 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.