CID 84056222

Methyl 2-amino-3-(4-fluorophenyl)-3-methylbutanoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆FNO₂

SMILES

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

InChI

InChI=1S/C12H16FNO2/c1-12(2,10(14)11(15)16-3)8-4-6-9(13)7-5-8/h4-7,10H,14H2,1-3H3

InChIKey

OXOOLCDUSKQPIS-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(4-fluorophenyl)-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.1165 Da
Monoisotopic Mass: 2.2
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]+	226.123776	150.1
[M+Na]+	248.105718	156.6
[M-H]-	224.109224	152.0
[M+NH4]+	243.150323	167.9
[M+K]+	264.079658	155.0
[M+H-H2O]+	208.113760	143.4
[M+HCOO]-	270.114701	170.1
[M+CH3COO]-	284.130351	193.0
[M+Na-2H]-	246.091166	152.9
[M]+	225.11595142	148.9
[M]-	225.11704858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.