CID 146049637

2411180-54-4

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)C#C)N

InChI

InChI=1S/C12H13NO2/c1-3-9-4-6-10(7-5-9)8-11(13)12(14)15-2/h1,4-7,11H,8,13H2,2H3/t11-/m0/s1

InChIKey

BZBZKIUEVRGSBJ-NSHDSACASA-N

Compound name

methyl (2S)-2-amino-3-(4-ethynylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 1.4
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]+	204.101916	149.2
[M+Na]+	226.083858	157.8
[M-H]-	202.087364	150.7
[M+NH4]+	221.128463	165.5
[M+K]+	242.057798	154.3
[M+H-H2O]+	186.091900	137.0
[M+HCOO]-	248.092841	166.1
[M+CH3COO]-	262.108491	195.6
[M+Na-2H]-	224.069306	150.7
[M]+	203.09409142	143.4
[M]-	203.09518858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.