CID 54510379

(s)-2-amino-3-(4-bromophenyl)propionicacidethylester

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

50
Patents

271.02078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02806 154.5
[M+Na]+ 294.01000 163.7
[M-H]- 270.01350 159.9
[M+NH4]+ 289.05460 173.8
[M+K]+ 309.98394 152.9
[M+H-H2O]+ 254.01804 153.3
[M+HCOO]- 316.01898 174.7
[M+CH3COO]- 330.03463 196.5
[M+Na-2H]- 291.99545 158.4
[M]+ 271.02023 172.9
[M]- 271.02133 172.9
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

patents stripe