Metabolite 6-hydroxychlorzoxazone

Name

6-hydroxychlorzoxazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

M5YLT4Y73F

CAS number

Not Available

Weight

Average: 185.565
Monoisotopic: 184.987970706

Chemical Formula

C₇H₄ClNO₃

InChI Key

AGLXDWOTVQZHIQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)

IUPAC Name

5-chloro-1,3-benzoxazole-2,6-diol

SMILES

OC1=NC2=C(O1)C=C(O)C(Cl)=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-053u-1900000000-465fac95ef740a76ddde
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-f30863d451dff4705267
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-b7c4996f9dd5155f1ce0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-f06430692619c41f8ddf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-1900000000-cc9708351a9451f80cfe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-f36325b4c9413fdf02e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9600000000-974162e0481d60ea6f2e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	129.6281422	predicted	DarkChem Lite v0.1.0
[M-H]-	133.99417	predicted	DeepCCS 1.0 (2019)
[M+H]+	130.9130422	predicted	DarkChem Lite v0.1.0
[M+H]+	136.71945	predicted	DeepCCS 1.0 (2019)
[M+Na]+	130.3736422	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.32622	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties