CID 16769625

2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆FNO₂

SMILES

CC(C)C(C(=O)O)NCC1=CC(=CC=C1)F

InChI

InChI=1S/C12H16FNO2/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)

InChIKey

RFFIBTBBCUVPLB-UHFFFAOYSA-N

Compound name

2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.1165 Da
Monoisotopic Mass: 0.1
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	150.8
[M+Na]+	248.105718	156.0
[M-H]-	224.109224	151.5
[M+NH4]+	243.150323	167.8
[M+K]+	264.079658	154.0
[M+H-H2O]+	208.113760	143.7
[M+HCOO]-	270.114701	170.5
[M+CH3COO]-	284.130351	192.3
[M+Na-2H]-	246.091166	152.1
[M]+	225.11595142	148.6
[M]-	225.11704858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.