Metabolite N-Desmethyldiphenhydramine

Name

N-Desmethyldiphenhydramine

Description

Not Available

Structure

Similar Structures

Synonyms

2-(diphenylmethoxy)-N-methylethylamine / Monodesmethyldiphenhydramine / Nordiphenhydramine

External IDs

FAR 8328V / FAR-8328V

UNII

5SFV0923XI

CAS number

17471-10-2

Weight

Average: 241.3282
Monoisotopic: 241.146664235

Chemical Formula

C₁₆H₁₉NO

InChI Key

AGSLYHYWLYGAOU-UHFFFAOYSA-N

InChI

InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

IUPAC Name

[2-(diphenylmethoxy)ethyl](methyl)amine

SMILES

CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014l-5900000000-56ac73fbfbe1ba21027a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-9efb2f88c5aa7df796b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-0adfc5cb3044ac1c4158
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0190000000-664b0ff6ff1f71cc4bd9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-47c0931effa2a3629b76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-45d3927d20375c3f0b6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-6a394362ad1db3dca352

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.8276827	predicted	DarkChem Lite v0.1.0
[M-H]-	163.1724827	predicted	DarkChem Lite v0.1.0
[M-H]-	154.39024	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.4651827	predicted	DarkChem Lite v0.1.0
[M+H]+	164.0774827	predicted	DarkChem Lite v0.1.0
[M+H]+	156.74825	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.5974827	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.2265827	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.8414	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties