Metabolite 4-(6-Hydroxy-2-naphthyl)- butan-2-one

Name

4-(6-Hydroxy-2-naphthyl)- butan-2-one

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9161F1HY4G

CAS number

Not Available

Weight

Average: 214.264
Monoisotopic: 214.099379691

Chemical Formula

C₁₄H₁₄O₂

InChI Key

MLTSMDXZECLWCK-UHFFFAOYSA-N

InChI

InChI=1S/C14H14O2/c1-10(15)2-3-11-4-5-13-9-14(16)7-6-12(13)8-11/h4-9,16H,2-3H2,1H3

IUPAC Name

4-(6-hydroxynaphthalen-2-yl)butan-2-one

SMILES

CC(=O)CCC1=CC2=C(C=C1)C=C(O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0790000000-ef1aadc4e97673cdd45d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1190000000-6e7f77767dc201e2b729
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-054k-0900000000-e1425e57357d52ffbb6c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-9800000000-646ce3fab47365be1793
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1900000000-dc723314851a968e1a6e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-590aa8d5df817fe85f71

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.3527311	predicted	DarkChem Lite v0.1.0
[M-H]-	147.33656	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.2722311	predicted	DarkChem Lite v0.1.0
[M+H]+	149.70409	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.4300311	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.7877	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties