CID 135771940

Chembl231006

Structural Information

Molecular Formula
C8H9N3O2S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NO)O
InChI
InChI=1S/C8H9N3O2S/c12-7-4-2-1-3-6(7)5-9-10-8(14)11-13/h1-5,12-13H,(H2,10,11,14)/b9-5+
InChIKey
FCFISZRBRHHOBX-WEVVVXLNSA-N
Compound name
1-hydroxy-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

211.04155 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.048826 142.3
[M+Na]+ 234.030768 148.3
[M-H]- 210.034274 144.6
[M+NH4]+ 229.075373 159.7
[M+K]+ 250.004708 144.5
[M+H-H2O]+ 194.038810 135.5
[M+HCOO]- 256.039751 162.8
[M+CH3COO]- 270.055401 187.0
[M+Na-2H]- 232.016216 146.7
[M]+ 211.04100142 140.6
[M]- 211.04209858 140.6
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.