Metabolite 5-hydroxydantrolene

Name

5-hydroxydantrolene

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Y9S8199RFW

CAS number

Not Available

Weight

Average: 330.2524
Monoisotopic: 330.060034072

Chemical Formula

C₁₄H₁₀N₄O₆

InChI Key

PGORTQZSSAZLCK-VIZOYTHASA-N

InChI

InChI=1S/C14H10N4O6/c19-12-13(20)17(14(21)16-12)15-7-10-5-6-11(24-10)8-1-3-9(4-2-8)18(22)23/h1-7,13,20H,(H,16,19,21)/b15-7+

IUPAC Name

4,5-dihydroxy-1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]-2,5-dihydro-1H-imidazol-2-one

SMILES

OC1N(\N=C\C2=CC=C(O2)C2=CC=C(C=C2)N(=O)=O)C(=O)N=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03e9-6794000000-8cf2ef9b3183bca31ca8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.3650096	predicted	DarkChem Lite v0.1.0
[M-H]-	166.95917	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.6835096	predicted	DarkChem Lite v0.1.0
[M+H]+	169.31717	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.4872096	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.37221	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties