Metabolite Coumarin 3,4-epoxide

Name

Coumarin 3,4-epoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 162.144
Monoisotopic: 162.031694053

Chemical Formula

C₉H₆O₃

InChI Key

YGDJSRSAEUNWRE-UHFFFAOYSA-N

InChI

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

IUPAC Name

3,6-dioxatricyclo[5.4.0.0^{2,4}]undeca-1(7),8,10-trien-5-one

SMILES

[H]C1=C([H])C2=C(C3OC3C(=O)O2)C([H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-a2dfc85879f3963c0915
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-0900000000-ae7080b13e8bcb3e326b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-4900000000-d00945b264e0b2534745
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-a20c778de257b623cc99
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-2900000000-a15c5f2cbbb0a9a74d9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2900000000-a70fbde9c42e6a68c7c5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	142.41844	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.81401	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.79054	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties