CID 820276

(s)-ethyl 2-amino-4-phenylbutanoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N

InChI

InChI=1S/C12H17NO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m0/s1

InChIKey

WFLQXECQLHZKMV-NSHDSACASA-N

Compound name

ethyl (2S)-2-amino-4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 340
Patents: 207.12593 Da
Monoisotopic Mass: 1.8
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]+	208.133206	148.8
[M+Na]+	230.115148	153.9
[M-H]-	206.118654	151.4
[M+NH4]+	225.159753	167.0
[M+K]+	246.089088	152.2
[M+H-H2O]+	190.123190	142.2
[M+HCOO]-	252.124131	171.5
[M+CH3COO]-	266.139781	188.8
[M+Na-2H]-	228.100596	152.1
[M]+	207.12538142	148.9
[M]-	207.12647858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe