Metabolite monoethylglycinexylidide

Name

monoethylglycinexylidide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

D8Q99HC770

CAS number

Not Available

Weight

Average: 206.2841
Monoisotopic: 206.141913208

Chemical Formula

C₁₂H₁₈N₂O

InChI Key

WRMRXPASUROZGT-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ab9-9700000000-59871f7e43874a6af753
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9010000000-a4626f1f2ce21bb31e56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-6890000000-c5c28ac7c3b4441d2643
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9710000000-afac220d664e9c598ccd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-9800000000-8ddd4d384eed68318e84
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-c398d8a30aa91b738b30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9300000000-908ceaeb1d837af93115

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.6322608	predicted	DarkChem Lite v0.1.0
[M-H]-	157.0431608	predicted	DarkChem Lite v0.1.0
[M-H]-	146.9885	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.7943608	predicted	DarkChem Lite v0.1.0
[M+H]+	158.1392608	predicted	DarkChem Lite v0.1.0
[M+H]+	149.3671	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.7640608	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.2286608	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.65498	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties