Metabolite 5-Carboxy pirfenidone

Name

5-Carboxy pirfenidone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

260RWO9IY8

CAS number

Not Available

Weight

Average: 215.208
Monoisotopic: 215.058243154

Chemical Formula

C₁₂H₉NO₃

InChI Key

PETUTZMMIOWORO-UHFFFAOYSA-N

InChI

InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)

IUPAC Name

6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

SMILES

OC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0930000000-99a69ece301458558504
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-d8ce7a9e2f645249d302
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0930000000-640a4e3c22084c7b98f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0l02-1900000000-80368cfa92a5a3671e7e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-0900000000-5260f2ded6166859460d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-cd78d24003ae8bb030c1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	155.4504416	predicted	DarkChem Lite v0.1.0
[M-H]-	145.56628	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.0519416	predicted	DarkChem Lite v0.1.0
[M+H]+	147.96185	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.4725416	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.87437	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties