Metabolite 3-Hydroxycoumarin

Name

3-Hydroxycoumarin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RQX0CMD9PN

CAS number

Not Available

Weight

Average: 162.1421
Monoisotopic: 162.031694058

Chemical Formula

C₉H₆O₃

InChI Key

MJKVTPMWOKAVMS-UHFFFAOYSA-N

InChI

InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H

IUPAC Name

3-hydroxy-2H-chromen-2-one

SMILES

[H]C1=C([H])C2=C(C([H])=C1[H])C([H])=C(O)C(=O)O2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-07w9-1900000000-854fe9e0cb277bdf0274
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-47d118a54a4366f8b92c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-a818072e03da76095968
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-448ac1c5c0de13b81b5b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-0900000000-b6869ae88b07de548e73
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-8900000000-cc6bf11a75d4a6ea734c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9800000000-7a012940d7cefb9fb0ad

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	132.7007085	predicted	DarkChem Lite v0.1.0
[M-H]-	132.6899085	predicted	DarkChem Lite v0.1.0
[M-H]-	133.0177085	predicted	DarkChem Lite v0.1.0
[M-H]-	119.57555	predicted	DeepCCS 1.0 (2019)
[M+H]+	132.6669085	predicted	DarkChem Lite v0.1.0
[M+H]+	132.6335085	predicted	DarkChem Lite v0.1.0
[M+H]+	133.1942085	predicted	DarkChem Lite v0.1.0
[M+H]+	123.4074	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.9735085	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.8192085	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.8334085	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.22766	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties