CID 99326

1-naphthyloxyacetone

Structural Information

Molecular Formula

C₁₃H₁₂O₂

SMILES

CC(=O)COC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C13H12O2/c1-10(14)9-15-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3

InChIKey

XLBISEPPFPYRSE-UHFFFAOYSA-N

Compound name

1-naphthalen-1-yloxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 29
Patents: 200.08372 Da
Monoisotopic Mass: 3.0
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]+	201.090996	141.6
[M+Na]+	223.072938	149.7
[M-H]-	199.076444	146.2
[M+NH4]+	218.117543	161.9
[M+K]+	239.046878	147.0
[M+H-H2O]+	183.080980	135.4
[M+HCOO]-	245.081921	164.5
[M+CH3COO]-	259.097571	186.0
[M+Na-2H]-	221.058386	149.1
[M]+	200.08317142	143.7
[M]-	200.08426858	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe