CID 4127

Flurbiprofen methyl ester

Structural Information

Molecular Formula

C₁₆H₁₅FO₂

SMILES

CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC

InChI

InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3

InChIKey

CPJBKHZROFMSQM-UHFFFAOYSA-N

Compound name

methyl 2-(3-fluoro-4-phenylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 79
Patents: 258.10562 Da
Monoisotopic Mass: 4.5
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]+	259.11290	159.7
[M+Na]+	281.09484	173.4
[M+NH4]+	276.13944	167.6
[M+K]+	297.06878	166.2
[M-H]-	257.09834	162.7
[M+Na-2H]-	279.08029	167.9
[M]+	258.10507	162.5
[M]-	258.10617	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe