CID 5276848

Phenylalanine, (1e)-1-propenyl ester

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

C/C=C/OC(=O)C(CC1=CC=CC=C1)N

InChI

InChI=1S/C12H15NO2/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10/h2-8,11H,9,13H2,1H3/b8-2+

InChIKey

FLPJJBWTBAPJMU-KRXBUXKQSA-N

Compound name

[(E)-prop-1-enyl] 2-amino-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 205.11028 Da
Monoisotopic Mass: 1.9
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]+	206.11756	147.7
[M+Na]+	228.09950	153.1
[M-H]-	204.10300	150.4
[M+NH4]+	223.14410	165.9
[M+K]+	244.07344	150.9
[M+H-H2O]+	188.10754	141.2
[M+HCOO]-	250.10848	170.6
[M+CH3COO]-	264.12413	187.2
[M+Na-2H]-	226.08495	151.0
[M]+	205.10973	147.0
[M]-	205.11083	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.