Metabolite 6-Hydroxymethyletoricoxib

Name

6-Hydroxymethyletoricoxib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8A0E1G55M9

CAS number

Not Available

Weight

Average: 374.841
Monoisotopic: 374.049190753

Chemical Formula

C₁₈H₁₅ClN₂O₃S

InChI Key

SCVWZQQMIZJGJY-UHFFFAOYSA-N

InChI

InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3

IUPAC Name

[5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methanol

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(CO)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0005-0097000000-6d9201694b0957932cdb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-12972fe26bd446735f1e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1009000000-0e545d6a9c4ce2f68ab9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0009000000-88a2ccafd198f82eb8c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9003000000-4ea6740d587b70b7d6a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kvo-1098000000-6597eb8e9bbde95049ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-9284000000-9fb5ead397ecb625a2ef

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.4699238	predicted	DarkChem Lite v0.1.0
[M-H]-	181.43044	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.3802238	predicted	DarkChem Lite v0.1.0
[M+H]+	183.78844	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.2325238	predicted	DarkChem Lite v0.1.0
[M+Na]+	190.64784	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties