CID 16729016

Chembl395236

Structural Information

Molecular Formula
C8H8N4O3S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NO)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O3S/c13-11-8(16)10-9-5-6-3-1-2-4-7(6)12(14)15/h1-5,13H,(H2,10,11,16)/b9-5+
InChIKey
WQTOHBMLYXQJBA-WEVVVXLNSA-N
Compound name
1-hydroxy-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.03171 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03899 144.4
[M+Na]+ 263.02093 149.0
[M-H]- 239.02443 147.8
[M+NH4]+ 258.06553 160.1
[M+K]+ 278.99487 141.7
[M+H-H2O]+ 223.02897 141.3
[M+HCOO]- 285.02991 167.1
[M+CH3COO]- 299.04556 187.9
[M+Na-2H]- 261.00638 151.0
[M]+ 240.03116 141.2
[M]- 240.03226 141.2
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.