Metabolite 5-Carboxylumiracoxib (M11)

Name

5-Carboxylumiracoxib (M11)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

VO6O6IY8T0

CAS number

Not Available

Weight

Average: 323.704
Monoisotopic: 323.036063757

Chemical Formula

C₁₅H₁₁ClFNO₄

InChI Key

BXCHBMAYKCJHJB-UHFFFAOYSA-N

InChI

InChI=1S/C15H11ClFNO4/c16-10-2-1-3-11(17)14(10)18-12-5-4-8(15(21)22)6-9(12)7-13(19)20/h1-6,18H,7H2,(H,19,20)(H,21,22)

IUPAC Name

3-(carboxymethyl)-4-[(2-chloro-6-fluorophenyl)amino]benzoic acid

SMILES

OC(=O)CC1=CC(=CC=C1NC1=C(Cl)C=CC=C1F)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0009000000-c712deeb679864a6f698
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0069000000-bd0a4bb04365d86a46c6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0059000000-84d66aa7c02fc4c12f8a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-2090000000-8383ec0d4aa701c8b651
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qi-0191000000-12c135762b86d7a1e3ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-4190000000-6d314aec9f721bd9dd0b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.02907	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.38707	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.48021	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties