CID 6604200

Nitrofurantoin

Structural Information

Molecular Formula
C8H6N4O5
SMILES
C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
InChIKey
NXFQHRVNIOXGAQ-YCRREMRBSA-N
Compound name
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3014
References

40495
Patents

238.03381 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04109 146.7
[M+Na]+ 261.02303 153.9
[M-H]- 237.02653 152.3
[M+NH4]+ 256.06763 162.2
[M+K]+ 276.99697 149.1
[M+H-H2O]+ 221.03107 143.8
[M+HCOO]- 283.03201 171.2
[M+CH3COO]- 297.04766 182.9
[M+Na-2H]- 259.00848 152.7
[M]+ 238.03326 144.6
[M]- 238.03436 144.6
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