Metabolite 2-Phenyl-1,3-propanediol monocarbamate

Name

2-Phenyl-1,3-propanediol monocarbamate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

I38CB53794

CAS number

Not Available

Weight

Average: 195.2151
Monoisotopic: 195.089543287

Chemical Formula

C₁₀H₁₃NO₃

InChI Key

JQVQIZWJBLGVRW-UHFFFAOYSA-N

InChI

InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)

IUPAC Name

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol

SMILES

OCC(COC(O)=N)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00dl-5900000000-995f4eb6e2633b22bcd6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0900000000-c8ca6870843e50c61c1d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9600000000-b4b8dc25d998efc7ed2e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pvi-0900000000-57ebdf5fd497675fdd6e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-1801b8edf47820d4ba54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-889affb44bcb9206ff9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zi3-6900000000-b4fd7e24e1029ea08694

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.5764534	predicted	DarkChem Lite v0.1.0
[M-H]-	143.18665	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.3915534	predicted	DarkChem Lite v0.1.0
[M+H]+	146.23497	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.4716534	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.36903	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties