CID 135459787

Akos024382562

Structural Information

Molecular Formula
C8H8N4O3S
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])O)/C=N/NC(=S)N
InChI
InChI=1S/C8H8N4O3S/c9-8(16)11-10-4-5-2-1-3-6(7(5)13)12(14)15/h1-4,13H,(H3,9,11,16)/b10-4+
InChIKey
OUSCMGSIMMBDLD-ONNFQVAWSA-N
Compound name
[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.03171 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03899 144.6
[M+Na]+ 263.02093 150.0
[M-H]- 239.02443 147.7
[M+NH4]+ 258.06553 160.2
[M+K]+ 278.99487 142.3
[M+H-H2O]+ 223.02897 141.7
[M+HCOO]- 285.02991 166.6
[M+CH3COO]- 299.04556 189.1
[M+Na-2H]- 261.00638 149.5
[M]+ 240.03116 140.9
[M]- 240.03226 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.