Metabolite 1-Naphthalenemethanol

Name

1-Naphthalenemethanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4L2MEJ1Q34

CAS number

Not Available

Weight

Average: 158.1965
Monoisotopic: 158.073164942

Chemical Formula

C₁₁H₁₀O

InChI Key

PBLNHHSDYFYZNC-UHFFFAOYSA-N

InChI

InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

IUPAC Name

(naphthalen-1-yl)methanol

SMILES

OCC1=CC=CC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-0900000000-caddae6141d4e9690170
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-3d9e892462c70be0a728
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-ec7dca72bfedaafc68e4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-f171aa4f0069017f0539
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0900000000-29cc4564af10e424c4a1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-92641e3ce0fb787e8e82
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-2900000000-bbd57f8c2e4faa80d24a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.1854928	predicted	DarkChem Lite v0.1.0
[M-H]-	135.3372928	predicted	DarkChem Lite v0.1.0
[M-H]-	128.59138	predicted	DeepCCS 1.0 (2019)
[M+H]+	136.0728928	predicted	DarkChem Lite v0.1.0
[M+H]+	135.9226928	predicted	DarkChem Lite v0.1.0
[M+H]+	132.41954	predicted	DeepCCS 1.0 (2019)
[M+Na]+	135.4783928	predicted	DarkChem Lite v0.1.0
[M+Na]+	135.1081928	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.29369	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties