CID 580124

190190-83-1

Structural Information

Molecular Formula

C₁₁H₁₄FNO₂

SMILES

CCOC(=O)CC(C1=CC=C(C=C1)F)N

InChI

InChI=1S/C11H14FNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3

InChIKey

SIHVBHFOAHJMHU-UHFFFAOYSA-N

Compound name

ethyl 3-amino-3-(4-fluorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 211.10086 Da
Monoisotopic Mass: 1.1
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]+	212.108136	146.3
[M+Na]+	234.090078	152.8
[M-H]-	210.093584	148.1
[M+NH4]+	229.134683	164.5
[M+K]+	250.064018	150.9
[M+H-H2O]+	194.098120	139.1
[M+HCOO]-	256.099061	168.2
[M+CH3COO]-	270.114711	189.6
[M+Na-2H]-	232.075526	148.8
[M]+	211.10031142	145.2
[M]-	211.10140858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe