Metabolite 3-hydroxymethyl mefenamic aci

Name

3-hydroxymethyl mefenamic aci

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8L4T2779IX

CAS number

Not Available

Weight

Average: 257.289
Monoisotopic: 257.105193347

Chemical Formula

C₁₅H₁₅NO₃

InChI Key

QBONJEHEDCBRMZ-UHFFFAOYSA-N

InChI

InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)

IUPAC Name

2-{[3-(hydroxymethyl)-2-methylphenyl]amino}benzoic acid

SMILES

[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C1=C([H])C([H])=C([H])C(=C1C([H])([H])[H])C([H])([H])O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0190000000-6df1a348c90d506e049f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-6c16a039fe414fe66557
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-a9c94163e4e76deeaf07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1910000000-8dc77cb42924d6c1abaf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0089-2940000000-2924a675646dcad52d8e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5920000000-e782cafd5d1518d050e9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.2680883	predicted	DarkChem Lite v0.1.0
[M-H]-	158.08067	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.9196883	predicted	DarkChem Lite v0.1.0
[M+H]+	159.90556	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.4065883	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.63033	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties