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

2
Annotation Hits: 3
References: 130
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	157.3
[M+Na]+	281.09484	164.7
[M-H]-	257.09834	162.8
[M+NH4]+	276.13944	174.0
[M+K]+	297.06878	161.4
[M+H-H2O]+	241.10288	149.0
[M+HCOO]-	303.10382	178.6
[M+CH3COO]-	317.11947	197.3
[M+Na-2H]-	279.08029	159.8
[M]+	258.10507	157.6
[M]-	258.10617	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe