Metabolite Aminofurantoin

Name

Aminofurantoin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 208.1741
Monoisotopic: 208.059640142

Chemical Formula

C₈H₈N₄O₃

InChI Key

KLJOOBXQOIHZQM-UHFFFAOYSA-N

InChI

InChI=1S/C8H8N4O3/c9-6-2-1-5(15-6)3-10-12-4-7(13)11-8(12)14/h1-3H,4,9H2,(H,11,13,14)

IUPAC Name

1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-2,5-dihydro-1H-imidazol-2-one

SMILES

NC1=CC=C(O1)C=NN1CC(O)=NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-6a3ac8f0cc9965d0a0a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-7590000000-d8a4feb1594e50e3085b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0apj-7910000000-6645bbf0e18b49ee857e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-e62a6052daa6aea0de42
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abi-6900000000-b384be501e95e56c6de2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-21a80f0c0c827a4d50c3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	149.588975	predicted	DarkChem Lite v0.1.0
[M-H]-	137.29607	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.694475	predicted	DarkChem Lite v0.1.0
[M+H]+	140.22136	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.693375	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.34492	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties