CID 3111530

5351-82-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

240.03171 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.038986 144.6
[M+Na]+ 263.020928 150.0
[M-H]- 239.024434 147.7
[M+NH4]+ 258.065533 160.2
[M+K]+ 278.994868 142.3
[M+H-H2O]+ 223.028970 141.7
[M+HCOO]- 285.029911 166.6
[M+CH3COO]- 299.045561 189.1
[M+Na-2H]- 261.006376 149.5
[M]+ 240.03116142 140.9
[M]- 240.03225858 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

literature stripe

Patent stripe

No patent data available for this compound.