Metabolite 1-Naphthaldehyde

Name

1-Naphthaldehyde

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

H3I0B5F8SX

CAS number

Not Available

Weight

Average: 156.1806
Monoisotopic: 156.057514878

Chemical Formula

C₁₁H₈O

InChI Key

SQAINHDHICKHLX-UHFFFAOYSA-N

InChI

InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H

IUPAC Name

naphthalene-1-carbaldehyde

SMILES

O=CC1=CC=CC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-0900000000-c34f0ec8d35debcf0dcd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-ad0fe1287a70d6cbc4e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-0fbe2d22ebfc3a5b8ea3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-fcbfdb09b28c21dbf5e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-0ab95d19112f17dd136f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1900000000-7f3f5050d95a2fc0d647
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0900000000-a63d717cc6d2369c3769

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	133.4123454	predicted	DarkChem Lite v0.1.0
[M-H]-	133.4048454	predicted	DarkChem Lite v0.1.0
[M-H]-	129.17485	predicted	DeepCCS 1.0 (2019)
[M+H]+	134.5778454	predicted	DarkChem Lite v0.1.0
[M+H]+	134.1486454	predicted	DarkChem Lite v0.1.0
[M+H]+	133.00218	predicted	DeepCCS 1.0 (2019)
[M+Na]+	134.1269454	predicted	DarkChem Lite v0.1.0
[M+Na]+	133.7906454	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.16417	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties