Metabolite 6-hydroxy-naphthylacetic acid

Name

6-hydroxy-naphthylacetic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 202.209
Monoisotopic: 202.062994182

Chemical Formula

C₁₂H₁₀O₃

InChI Key

YNECZMXVHIGGSP-UHFFFAOYSA-N

InChI

InChI=1S/C12H10O3/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h1-5,7,13H,6H2,(H,14,15)

IUPAC Name

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

SMILES

OC(=O)CC1=CC2=CC=C(O)C=C2C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0790000000-95b80bb69048196a72b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0920000000-736b703bf765eac83137
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0910000000-05df70d44bcfe8d4be7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0910000000-fb84e3fa9491d1427763
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0900000000-8a2592087c4b745e9d2b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-4825d73f6b6b193b5585

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.317392	predicted	DarkChem Lite v0.1.0
[M-H]-	141.36136	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.804792	predicted	DarkChem Lite v0.1.0
[M+H]+	143.75691	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.456192	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.97958	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties