CID 3635619

Ethyl 3-amino-3-(2,4-difluorophenyl)propanoate

Structural Information

Molecular Formula

C₁₁H₁₃F₂NO₂

SMILES

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

InChI

InChI=1S/C11H13F2NO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3

InChIKey

VNSICQFDYLZXLG-UHFFFAOYSA-N

Compound name

ethyl 3-amino-3-(2,4-difluorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 229.09143 Da
Monoisotopic Mass: 1.2
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]+	230.098706	148.6
[M+Na]+	252.080648	156.0
[M-H]-	228.084154	149.2
[M+NH4]+	247.125253	166.2
[M+K]+	268.054588	153.7
[M+H-H2O]+	212.088690	140.5
[M+HCOO]-	274.089631	169.4
[M+CH3COO]-	288.105281	193.6
[M+Na-2H]-	250.066096	149.7
[M]+	229.09088142	146.7
[M]-	229.09197858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe