PubChemLite - Nitrofurantoin (C8H6N4O5)

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.04109	147.4
[M+Na]+	261.02303	156.4
[M+NH4]+	256.06763	152.1
[M+K]+	276.99697	160.0
[M-H]-	237.02653	149.6
[M+Na-2H]-	259.00848	149.9
[M]+	238.03326	148.5
[M]-	238.03436	148.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

239.04109

147.4

[M+Na]+

261.02303

156.4

[M+NH4]+

256.06763

152.1

[M+K]+

276.99697

160.0

[M-H]-

237.02653

149.6

[M+Na-2H]-

259.00848

149.9

[M]+

238.03326

148.5

[M]-

238.03436

148.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nitrofurantoin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe