Metabolite hydroxy-hydrocinnamic acid

Name

hydroxy-hydrocinnamic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FJ68OF1P7C

CAS number

Not Available

Weight

Average: 166.1739
Monoisotopic: 166.062994186

Chemical Formula

C₉H₁₀O₃

InChI Key

QVWAEZJXDYOKEH-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

IUPAC Name

3-(3-hydroxyphenyl)propanoic acid

SMILES

OC(=O)CCC1=CC=CC(O)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fr-3900000000-df46f44d343adb6bf4be
GC-MS Spectrum - EI-B	GC-MS	splash10-01b9-1900000000-77779ae60312f591e17e
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0a4l-0930000000-cb674deffe8e93afca7e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-12cde715516015fd1dbb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-5b5b1734d691fc33274a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pk9-3900000000-01a520454ec9be181a6d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-092ea70a5debca6c1945
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-1e8f1195593a7ee36a67
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufr-7900000000-2039f00299c47fb6bdd6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.7617379	predicted	DarkChem Lite v0.1.0
[M-H]-	138.8527269	predicted	DarkChem Standard v0.1.0
[M-H]-	138.6670379	predicted	DarkChem Lite v0.1.0
[M-H]-	131.48439	predicted	DeepCCS 1.0 (2019)
[M+H]+	135.4642379	predicted	DarkChem Lite v0.1.0
[M+H]+	136.6434379	predicted	DarkChem Lite v0.1.0
[M+H]+	136.5976379	predicted	DarkChem Lite v0.1.0
[M+H]+	134.26677	predicted	DeepCCS 1.0 (2019)
[M+Na]+	136.3106379	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.2661379	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.4941379	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.42159	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties