CID 9569944

Nsc627225

Structural Information

Molecular Formula
C10H11N3O2S
SMILES
C/C(=N\NC(=S)N)/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C10H11N3O2S/c1-6(12-13-10(11)16)7-2-3-8-9(4-7)15-5-14-8/h2-4H,5H2,1H3,(H3,11,13,16)/b12-6+
InChIKey
HXBOIMVUUOTWTH-WUXMJOGZSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.0572 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.06448 152.6
[M+Na]+ 260.04642 159.2
[M-H]- 236.04992 159.3
[M+NH4]+ 255.09102 170.4
[M+K]+ 276.02036 158.7
[M+H-H2O]+ 220.05446 146.3
[M+HCOO]- 282.05540 171.6
[M+CH3COO]- 296.07105 196.9
[M+Na-2H]- 258.03187 156.6
[M]+ 237.05665 153.5
[M]- 237.05775 153.5
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.