Metabolite 6-methoxy-2-naphthylacetic acid

Name

6-methoxy-2-naphthylacetic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9H7K3YOD7Q

CAS number

Not Available

Weight

Average: 216.236
Monoisotopic: 216.078644246

Chemical Formula

C₁₃H₁₂O₃

InChI Key

PHJFLPMVEFKEPL-UHFFFAOYSA-N

InChI

InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)

IUPAC Name

2-(6-methoxynaphthalen-2-yl)acetic acid

SMILES

COC1=CC=C2C=C(CC(O)=O)C=CC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0690000000-69db90c4b5316fd4e7a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0590000000-32dd2752918018ad5d56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0910000000-038ce08d75ed2c5d479b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0avi-2930000000-a43ff13a1dc1fb21bb04
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kdl-0900000000-333fa431673ffe8713a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0900000000-1dab15204a016aee8008

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.6333718	predicted	DarkChem Lite v0.1.0
[M-H]-	146.82547	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.6048718	predicted	DarkChem Lite v0.1.0
[M+H]+	149.18347	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.6909718	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.27663	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties