CID 5452233

5-nitro-2-furaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C6H6N4O3S
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=S)N
InChI
InChI=1S/C6H6N4O3S/c7-6(14)9-8-3-4-1-2-5(13-4)10(11)12/h1-3H,(H3,7,9,14)/b8-3+
InChIKey
XWUHTDIIQSYUDH-FPYGCLRLSA-N
Compound name
[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

214.01607 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.023346 141.2
[M+Na]+ 237.005288 147.2
[M-H]- 213.008794 146.6
[M+NH4]+ 232.049893 159.0
[M+K]+ 252.979228 141.9
[M+H-H2O]+ 197.013330 138.5
[M+HCOO]- 259.014271 165.3
[M+CH3COO]- 273.029921 184.6
[M+Na-2H]- 234.990736 146.9
[M]+ 214.01552142 139.4
[M]- 214.01661858 139.4
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

patents stripe