CID 5447130

Nitrofurazone

Structural Information

Molecular Formula
C6H6N4O4
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N
InChI
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+
InChIKey
IAIWVQXQOWNYOU-FPYGCLRLSA-N
Compound name
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1167
References

24060
Patents

198.03891 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.046186 136.3
[M+Na]+ 221.028128 142.3
[M-H]- 197.031634 141.8
[M+NH4]+ 216.072733 154.2
[M+K]+ 237.002068 138.9
[M+H-H2O]+ 181.036170 133.8
[M+HCOO]- 243.037111 166.2
[M+CH3COO]- 257.052761 183.0
[M+Na-2H]- 219.013576 144.9
[M]+ 198.03836142 134.4
[M]- 198.03945858 134.4
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