CID 711615

Naproxen ethyl ester

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

CCOC(=O)[C@@H](C)C1=CC2=C(C=C1)C=C(C=C2)OC

InChI

InChI=1S/C16H18O3/c1-4-19-16(17)11(2)12-5-6-14-10-15(18-3)8-7-13(14)9-12/h5-11H,4H2,1-3H3/t11-/m0/s1

InChIKey

URNAYRDBUUZOIU-NSHDSACASA-N

Compound name

ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 95
Patents: 258.12558 Da
Monoisotopic Mass: 3.5
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	158.9
[M+Na]+	281.114798	166.2
[M-H]-	257.118304	163.4
[M+NH4]+	276.159403	177.0
[M+K]+	297.088738	164.0
[M+H-H2O]+	241.122840	152.1
[M+HCOO]-	303.123781	179.8
[M+CH3COO]-	317.139431	198.4
[M+Na-2H]-	279.100246	162.8
[M]+	258.12503142	163.1
[M]-	258.12612858	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe