Metabolite 3-(3-hydroxyphenyl)-2-methylpropionic acid

Name

3-(3-hydroxyphenyl)-2-methylpropionic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

263WAX05YH

CAS number

Not Available

Weight

Average: 180.2005
Monoisotopic: 180.07864425

Chemical Formula

C₁₀H₁₂O₃

InChI Key

ZTHRBJCNTAYZRE-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5H2,1H3,(H,12,13)

IUPAC Name

3-(3-hydroxyphenyl)-2-methylpropanoic acid

SMILES

CC(CC1=CC(O)=CC=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-2900000000-f101a3d0640c765a3b95
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-1900000000-5162303a517c191e31cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2900000000-cfa264a5299155ef7752
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-5900000000-1fa2d57c2e58382d8015
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0670-0900000000-684f37aac1fae90efc56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016r-9600000000-eaaae998dfe891a877ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-a78c2d7c87d439d8f8d3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	144.5509608	predicted	DarkChem Lite v0.1.0
[M-H]-	131.51686	predicted	DeepCCS 1.0 (2019)
[M+H]+	142.3052608	predicted	DarkChem Lite v0.1.0
[M+H]+	135.34421	predicted	DeepCCS 1.0 (2019)
[M+Na]+	142.9206608	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.37337	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties