CID 14598

1212-39-1

Structural Information

Molecular Formula

C₁₂H₁₆FNO₂

SMILES

COC(=O)CCC1=CC(=CC=C1)NCCF

InChI

InChI=1S/C12H16FNO2/c1-16-12(15)6-5-10-3-2-4-11(9-10)14-8-7-13/h2-4,9,14H,5-8H2,1H3

InChIKey

ZZLUNCQRUALNFR-UHFFFAOYSA-N

Compound name

methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.1165 Da
Monoisotopic Mass: 2.3
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]+	226.123776	150.0
[M+Na]+	248.105718	156.2
[M-H]-	224.109224	151.9
[M+NH4]+	243.150323	167.9
[M+K]+	264.079658	154.0
[M+H-H2O]+	208.113760	142.4
[M+HCOO]-	270.114701	173.2
[M+CH3COO]-	284.130351	192.4
[M+Na-2H]-	246.091166	154.3
[M]+	225.11595142	150.9
[M]-	225.11704858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.