CID 165692697

2-amino-3-(5-fluoropyridin-2-yl)-3-methylbutanoic acid dihydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃FN₂O₂

SMILES

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

InChI

InChI=1S/C10H13FN2O2/c1-10(2,8(12)9(14)15)7-4-3-6(11)5-13-7/h3-5,8H,12H2,1-2H3,(H,14,15)

InChIKey

PVLFEUGHNVYJGO-UHFFFAOYSA-N

Compound name

2-amino-3-(5-fluoro-2-pyridinyl)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.0961 Da
Monoisotopic Mass: -1.5
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]+	213.103376	145.7
[M+Na]+	235.085318	152.5
[M-H]-	211.088824	145.1
[M+NH4]+	230.129923	161.8
[M+K]+	251.059258	150.4
[M+H-H2O]+	195.093360	138.6
[M+HCOO]-	257.094301	163.5
[M+CH3COO]-	271.109951	187.8
[M+Na-2H]-	233.070766	149.2
[M]+	212.09555142	142.4
[M]-	212.09664858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.