Metabolite 3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate

Name

3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XK13H02419

CAS number

Not Available

Weight

Average: 227.216
Monoisotopic: 227.079372523

Chemical Formula

C₁₀H₁₃NO₅

InChI Key

KJCFQCNOLVLWTJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H13NO5/c11-10(14)16-6-7(12)5-15-9-4-2-1-3-8(9)13/h1-4,7,12-13H,5-6H2,(H2,11,14)

IUPAC Name

2-hydroxy-3-(2-hydroxyphenoxy)propyl carbamate

SMILES

NC(=O)OCC(O)COC1=C(O)C=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-9000000000-41618349621c641ae4d0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-1029-5910000000-a77e015116cec11ea96f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0abc-9600000000-2083779ea0e73bc34500
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-7900000000-25232729f2951edabc43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-aef5ec3b1e6a19b8ae69
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-9500000000-ab74533473af77244ab8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	144.62274	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.01831	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.25548	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties