CID 57535365

2243509-31-9

Structural Information

Molecular Formula

C₆H₁₁F₂NO₂

SMILES

CC(CC(C(=O)OC)N)(F)F

InChI

InChI=1S/C6H11F2NO2/c1-6(7,8)3-4(9)5(10)11-2/h4H,3,9H2,1-2H3

InChIKey

MJSTYRKCGCPVPL-UHFFFAOYSA-N

Compound name

methyl 2-amino-4,4-difluoropentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 167.07579 Da
Monoisotopic Mass: 0.6
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]+	168.08307	133.1
[M+Na]+	190.06501	139.8
[M-H]-	166.06851	130.4
[M+NH4]+	185.10961	153.0
[M+K]+	206.03895	140.0
[M+H-H2O]+	150.07305	126.9
[M+HCOO]-	212.07399	152.3
[M+CH3COO]-	226.08964	181.1
[M+Na-2H]-	188.05046	136.3
[M]+	167.07524	130.3
[M]-	167.07634	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe