CID 137938697

2248176-23-8

Structural Information

Molecular Formula
C13H18BrNO2
SMILES
CC(C)(C)OC(=O)C[C@@H](C1=CC=C(C=C1)Br)N
InChI
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)8-11(15)9-4-6-10(14)7-5-9/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1
InChIKey
WDPNBASRDAMFFI-NSHDSACASA-N
Compound name
tert-butyl (3S)-3-amino-3-(4-bromophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0521 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05938 159.8
[M+Na]+ 322.04132 160.7
[M+NH4]+ 317.08592 163.2
[M+K]+ 338.01526 162.1
[M-H]- 298.04482 159.4
[M+Na-2H]- 320.02677 161.5
[M]+ 299.05155 158.5
[M]- 299.05265 158.5
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.