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 164.0
[M+Na]+ 322.04132 173.0
[M-H]- 298.04482 169.4
[M+NH4]+ 317.08592 182.5
[M+K]+ 338.01526 162.1
[M+H-H2O]+ 282.04936 163.1
[M+HCOO]- 344.05030 182.1
[M+CH3COO]- 358.06595 201.8
[M+Na-2H]- 320.02677 167.6
[M]+ 299.05155 182.5
[M]- 299.05265 182.5
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.