CID 121605129

Methyl 4-amino-3,3-difluorobutanoate hydrochloride

Structural Information

Molecular Formula

C₅H₉F₂NO₂

SMILES

COC(=O)CC(CN)(F)F

InChI

InChI=1S/C5H9F2NO2/c1-10-4(9)2-5(6,7)3-8/h2-3,8H2,1H3

InChIKey

GTOQXUGOQDMDDZ-UHFFFAOYSA-N

Compound name

methyl 4-amino-3,3-difluorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 153.06013 Da
Monoisotopic Mass: -0.2
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]+	154.067406	128.3
[M+Na]+	176.049348	135.7
[M-H]-	152.052854	125.7
[M+NH4]+	171.093953	148.9
[M+K]+	192.023288	135.6
[M+H-H2O]+	136.057390	122.2
[M+HCOO]-	198.058331	148.9
[M+CH3COO]-	212.073981	177.2
[M+Na-2H]-	174.034796	133.3
[M]+	153.05958142	125.8
[M]-	153.06067858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.