CID 9571062

Nifurtoinol

Structural Information

Molecular Formula
C9H8N4O6
SMILES
C1C(=O)N(C(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-])CO
InChI
InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+
InChIKey
UIDWQGRXEVDFCA-XCVCLJGOSA-N
Compound name
3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

2057
Patents

268.04437 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.051646 153.5
[M+Na]+ 291.033588 160.9
[M-H]- 267.037094 159.4
[M+NH4]+ 286.078193 168.0
[M+K]+ 307.007528 156.3
[M+H-H2O]+ 251.041630 150.7
[M+HCOO]- 313.042571 177.8
[M+CH3COO]- 327.058221 189.5
[M+Na-2H]- 289.019036 158.8
[M]+ 268.04382142 153.5
[M]- 268.04491858 153.5
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