CID 54510379

247566-38-7

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)Br)N

InChI

InChI=1S/C11H14BrNO2/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1

InChIKey

YIRKWTZNRFSZGH-JTQLQIEISA-N

Compound name

ethyl (2S)-2-amino-3-(4-bromophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 271.02078 Da
Monoisotopic Mass: 1.7
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]+	272.028056	154.5
[M+Na]+	294.009998	163.7
[M-H]-	270.013504	159.9
[M+NH4]+	289.054603	173.8
[M+K]+	309.983938	152.9
[M+H-H2O]+	254.018040	153.3
[M+HCOO]-	316.018981	174.7
[M+CH3COO]-	330.034631	196.5
[M+Na-2H]-	291.995446	158.4
[M]+	271.02023142	172.9
[M]-	271.02132858	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe