Metabolite 3-Hydroxymonoethylglycinexylidide

Name

3-Hydroxymonoethylglycinexylidide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 222.2835
Monoisotopic: 222.13682783

Chemical Formula

C₁₂H₁₈N₂O₂

InChI Key

YITCMQBVWIHTTA-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)

IUPAC Name

2-(ethylamino)-N-(3-hydroxy-2,6-dimethylphenyl)acetamide

SMILES

CCNCC(=O)NC1=C(C)C=CC(O)=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4r-9600000000-5f020072a97c73daae81
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-8090000000-2d9327c4885fb29ebac8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00gr-6960000000-4268407ed3c3a6566d83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0adi-9800000000-b1834dce4eb090c1aff9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-2910000000-2a81a1a18e542afcdb4f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-590880fe9a94c31112b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9700000000-3a6b4a3ed7ed40997ce9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.451756	predicted	DarkChem Lite v0.1.0
[M-H]-	161.707356	predicted	DarkChem Lite v0.1.0
[M-H]-	152.15692	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.280056	predicted	DarkChem Lite v0.1.0
[M+H]+	163.258856	predicted	DarkChem Lite v0.1.0
[M+H]+	154.51492	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.936356	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.249556	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.21376	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties