Metabolite 1-Naphthoic acid

Name

1-Naphthoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2NIV4O66BH

CAS number

Not Available

Weight

Average: 172.18
Monoisotopic: 172.0524295

Chemical Formula

C₁₁H₈O₂

InChI Key

LNETULKMXZVUST-UHFFFAOYSA-N

InChI

InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

IUPAC Name

naphthalene-1-carboxylic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0uk9-0900000000-fcec5431285e34953681
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0900000000-f1968be2eb2913fcf3b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-43d05793e2954e0761e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-7b168c17991849fb3164
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-eb9700cd2301484566e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-b1f22c441a3fb84b2e58
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0900000000-f00d497344cbfff70a6a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.2622588	predicted	DarkChem Lite v0.1.0
[M-H]-	133.05779	predicted	DeepCCS 1.0 (2019)
[M+H]+	135.61108	predicted	DeepCCS 1.0 (2019)
[M+Na]+	143.48022	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties