Metabolite 2-Hydroxyibuprofen

Name

2-Hydroxyibuprofen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2KHZ9ELM84

CAS number

Not Available

Weight

Average: 222.2802
Monoisotopic: 222.125594442

Chemical Formula

C₁₃H₁₈O₃

InChI Key

UJHKVYPPCJBOSG-UHFFFAOYSA-N

InChI

InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)

IUPAC Name

2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid

SMILES

CC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0aor-4910000000-230705a3b25bc8d2bbd7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0960000000-195e969fd86ec8d45a8c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-3950000000-d216c7442369a7068c2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-1900000000-391d2134a4249fc1b601
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5900000000-d16b6e58d82330394821
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-95edf0db4ffe34f8b151
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-94023bac34eec9e8a75f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.4975351	predicted	DarkChem Lite v0.1.0
[M-H]-	151.52399	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.2233351	predicted	DarkChem Lite v0.1.0
[M+H]+	153.90645	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.5643351	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.97514	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties