Metabolite N,N-diethyl-m-hydroxymethylbenzamide

Name

N,N-diethyl-m-hydroxymethylbenzamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9K0BU4F1UC

CAS number

Not Available

Weight

Average: 207.273
Monoisotopic: 207.125928791

Chemical Formula

C₁₂H₁₇NO₂

InChI Key

FRZJZRVZZNTMAW-UHFFFAOYSA-N

InChI

InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3

IUPAC Name

N,N-diethyl-3-(hydroxymethyl)benzamide

SMILES

CCN(CC)C(=O)C1=CC(CO)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052u-4910000000-6435bc1ec7b74cdb9f44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-95bc721e0b786c7cbf69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-055f-9710000000-7260b6b1e75b1ad70f21
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-5900000000-de369ad852ce50c015a1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9300000000-167e98f146d530a70ecf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9400000000-5b6a3d25791c0e205e1f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.7613947	predicted	DarkChem Lite v0.1.0
[M-H]-	151.06569	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.7136947	predicted	DarkChem Lite v0.1.0
[M+H]+	153.4237	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.1776947	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.48634	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties