CID 24468

Brn 2586531

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

CCC(COC1=CC=C(C2=CC=CC=C21)C(=O)C)O

InChI

InChI=1S/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3

InChIKey

LCFHKDXZVPUSKH-UHFFFAOYSA-N

Compound name

1-[4-(2-hydroxybutoxy)naphthalen-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.12558 Da
Monoisotopic Mass: 3.1
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]+	259.132856	159.1
[M+Na]+	281.114798	165.9
[M-H]-	257.118304	162.1
[M+NH4]+	276.159403	176.4
[M+K]+	297.088738	162.8
[M+H-H2O]+	241.122840	152.6
[M+HCOO]-	303.123781	178.5
[M+CH3COO]-	317.139431	196.6
[M+Na-2H]-	279.100246	162.5
[M]+	258.12503142	161.5
[M]-	258.12612858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.