Metabolite p-Hydroxyl-ethotoin

Name

p-Hydroxyl-ethotoin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 220.2246
Monoisotopic: 220.08479226

Chemical Formula

C₁₁H₁₂N₂O₃

InChI Key

UUBDNHDPPHJUHB-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)

IUPAC Name

3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

SMILES

CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05i0-2910000000-20da332470ad6599c7f1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0190000000-d697db8637f7b43d65a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01bc-7790000000-ad1ff48903c26ff9cbee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05i0-2920000000-997d79355eb3d0f9106b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9800000000-98811f3be212800f8370
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-5900000000-39467df6b9a216f7101b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-7900000000-fce0666fdd50a6602b2f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.1637671	predicted	DarkChem Lite v0.1.0
[M-H]-	158.8362671	predicted	DarkChem Lite v0.1.0
[M-H]-	148.10973	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.8330671	predicted	DarkChem Lite v0.1.0
[M+H]+	160.2733671	predicted	DarkChem Lite v0.1.0
[M+H]+	150.5053	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.3551671	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.6257671	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.49953	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties