Metabolite 4'-hydroxylumiracoxib (M23)

Name

4'-hydroxylumiracoxib (M23)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

WR965SX6KM

CAS number

Not Available

Weight

Average: 309.72
Monoisotopic: 309.056799199

Chemical Formula

C₁₅H₁₃ClFNO₃

InChI Key

LUNFHOZKXHTOLG-UHFFFAOYSA-N

InChI

InChI=1S/C15H13ClFNO3/c1-8-2-3-13(9(4-8)5-14(20)21)18-15-11(16)6-10(19)7-12(15)17/h2-4,6-7,18-19H,5H2,1H3,(H,20,21)

IUPAC Name

2-{2-[(2-chloro-6-fluoro-4-hydroxyphenyl)amino]-5-methylphenyl}acetic acid

SMILES

CC1=CC(CC(O)=O)=C(NC2=C(Cl)C=C(O)C=C2F)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03dl-1291000000-c332e7828d3fe8ca0ff8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0098000000-d5342798183977db188a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-e894f279e4f899e1176c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0092000000-1fd1818953c127590655
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-3096000000-6a7f50d9a5c478b4a31e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-044r-1790000000-7b72bfe93fd650a0262e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-ecffdb5d57f3943d0df7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.9206644	predicted	DarkChem Lite v0.1.0
[M-H]-	165.95369	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.9667644	predicted	DarkChem Lite v0.1.0
[M+H]+	168.31166	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.4255644	predicted	DarkChem Lite v0.1.0
[M+Na]+	174.40482	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties