Metabolite 2-methylamino-2-phenylbutan-1-ol

Name

2-methylamino-2-phenylbutan-1-ol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 179.263
Monoisotopic: 179.131014171

Chemical Formula

C₁₁H₁₇NO

InChI Key

HRQGMPWJXQSTEH-UHFFFAOYSA-N

InChI

InChI=1S/C11H17NO/c1-3-11(9-13,12-2)10-7-5-4-6-8-10/h4-8,12-13H,3,9H2,1-2H3

IUPAC Name

2-(methylamino)-2-phenylbutan-1-ol

SMILES

CCC(CO)(NC)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3900000000-4cad6b31b19d2bca9d37
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-042b900e1c40cb9af7c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00os-0900000000-4b757626391a6abeb60a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-8900000000-0d21176be7128cfb5d82
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-2900000000-780233600d8d2628c3c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0900000000-04fc2380fdcf233b9a5d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	145.4149364	predicted	DarkChem Lite v0.1.0
[M-H]-	143.82085	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.6660364	predicted	DarkChem Lite v0.1.0
[M+H]+	147.65187	predicted	DeepCCS 1.0 (2019)
[M+Na]+	145.5331364	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.16762	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties