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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 146.6
[M+Na]+ 226.08386 157.2
[M+NH4]+ 221.12846 150.4
[M+K]+ 242.05780 148.9
[M-H]- 202.08736 140.1
[M+Na-2H]- 224.06931 148.8
[M]+ 203.09409 145.2
[M]- 203.09519 145.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.