CID 13247

1-naphthyl acetate

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

CC(=O)OC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3

InChIKey

VGKONPUVOVVNSU-UHFFFAOYSA-N

Compound name

naphthalen-1-yl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 196
References: 11198
Patents: 186.06808 Da
Monoisotopic Mass: 2.8
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]+	187.075356	137.0
[M+Na]+	209.057298	145.6
[M-H]-	185.060804	141.9
[M+NH4]+	204.101903	158.0
[M+K]+	225.031238	143.2
[M+H-H2O]+	169.065340	131.0
[M+HCOO]-	231.066281	160.2
[M+CH3COO]-	245.081931	182.3
[M+Na-2H]-	207.042746	145.1
[M]+	186.06753142	138.6
[M]-	186.06862858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe