CID 76364

Ethyl 1-naphthoate

Structural Information

Molecular Formula

C₁₃H₁₂O₂

SMILES

CCOC(=O)C1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C13H12O2/c1-2-15-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3

InChIKey

XCTLDQQOHIEUCJ-UHFFFAOYSA-N

Compound name

ethyl naphthalene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 905
Patents: 200.08372 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.09100	142.2
[M+Na]+	223.07294	156.6
[M+NH4]+	218.11754	151.7
[M+K]+	239.04688	149.0
[M-H]-	199.07644	145.4
[M+Na-2H]-	221.05839	150.1
[M]+	200.08317	145.3
[M]-	200.08427	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe