Metabolite N-desalkylpropafenone

Name

N-desalkylpropafenone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

KN087PHW5T

CAS number

Not Available

Weight

Average: 299.3642
Monoisotopic: 299.152143543

Chemical Formula

C₁₈H₂₁NO₃

InChI Key

HIGKMVIPYOFHBP-UHFFFAOYSA-N

InChI

InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2

IUPAC Name

1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one

SMILES

NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9430000000-b062d5e3fb7efd940609
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mk-0290000000-8aa669e036ea3ceaa9e5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05ir-5962000000-348a244baadd8f39a3d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9100000000-60b6e73ad7a4f9aa3c16
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-2940000000-9020d56508dafc245993
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-6900000000-c04083a83e1c3a5d1ea8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0910000000-8b5515e22deadbba3d39

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.764793	predicted	DarkChem Lite v0.1.0
[M-H]-	187.072093	predicted	DarkChem Lite v0.1.0
[M-H]-	186.764793	predicted	DarkChem Lite v0.1.0
[M-H]-	187.072093	predicted	DarkChem Lite v0.1.0
[M-H]-	168.66898	predicted	DeepCCS 1.0 (2019)
[M-H]-	168.66898	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.351793	predicted	DarkChem Lite v0.1.0
[M+H]+	187.928193	predicted	DarkChem Lite v0.1.0
[M+H]+	187.351793	predicted	DarkChem Lite v0.1.0
[M+H]+	187.928193	predicted	DarkChem Lite v0.1.0
[M+H]+	171.027	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.027	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.010793	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.994593	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.010793	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.994593	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.12013	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.12013	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties