CID 98172

2-(benzylamino)-3-methylbutanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)

InChIKey

FJBAOZHBRMLMCP-UHFFFAOYSA-N

Compound name

2-(benzylamino)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 207.12593 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]+	208.13321	148.6
[M+Na]+	230.11515	158.1
[M+NH4]+	225.15975	155.6
[M+K]+	246.08909	153.4
[M-H]-	206.11865	149.7
[M+Na-2H]-	228.10060	153.5
[M]+	207.12538	149.9
[M]-	207.12648	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe