CID 51861

Brn 2584518

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

CC(CCOC1=CC=C(C2=CC=CC=C21)C(=O)C)O

InChI

InChI=1S/C16H18O3/c1-11(17)9-10-19-16-8-7-13(12(2)18)14-5-3-4-6-15(14)16/h3-8,11,17H,9-10H2,1-2H3

InChIKey

ALDOODCGTDEHDY-UHFFFAOYSA-N

Compound name

1-[4-(3-hydroxybutoxy)naphthalen-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.12558 Da
Monoisotopic Mass: 2.9
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]+	259.13286	159.1
[M+Na]+	281.11480	165.9
[M-H]-	257.11830	162.1
[M+NH4]+	276.15940	176.4
[M+K]+	297.08874	162.8
[M+H-H2O]+	241.12284	152.6
[M+HCOO]-	303.12378	178.5
[M+CH3COO]-	317.13943	196.6
[M+Na-2H]-	279.10025	162.5
[M]+	258.12503	161.5
[M]-	258.12613	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe