CID 135459389

Nsc153158

Structural Information

Molecular Formula
C8H9N3O2S
SMILES
C1=CC(=C(C=C1/C=N\NC(=S)N)O)O
InChI
InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h1-4,12-13H,(H3,9,11,14)/b10-4-
InChIKey
WJUCYWPKZJPHEF-WMZJFQQLSA-N
Compound name
[(Z)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

211.04155 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.048826 142.6
[M+Na]+ 234.030768 149.4
[M-H]- 210.034274 144.7
[M+NH4]+ 229.075373 160.0
[M+K]+ 250.004708 145.2
[M+H-H2O]+ 194.038810 136.0
[M+HCOO]- 256.039751 162.4
[M+CH3COO]- 270.055401 188.4
[M+Na-2H]- 232.016216 145.3
[M]+ 211.04100142 140.3
[M]- 211.04209858 140.3
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.