CID 129050791

Nv-5138

Structural Information

Molecular Formula

C₇H₁₃F₂NO₂

SMILES

CC(C)(C[C@@H](C(=O)O)N)C(F)F

InChI

InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1

InChIKey

HRFIMCJTDKEPPV-BYPYZUCNSA-N

Compound name

(2S)-2-amino-5,5-difluoro-4,4-dimethylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 80
Patents: 181.09143 Da
Monoisotopic Mass: -1.0
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]+	182.09871	140.1
[M+Na]+	204.08065	145.1
[M+NH4]+	199.12525	144.4
[M+K]+	220.05459	143.5
[M-H]-	180.08415	134.5
[M+Na-2H]-	202.06610	139.7
[M]+	181.09088	138.6
[M]-	181.09198	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe