CID 145867289

Rac-tert-butyl (1r,2r,5s)-2-bromo-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

Structural Information

Molecular Formula
C12H18BrNO3
SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)C2)Br
InChI
InChI=1S/C12H18BrNO3/c1-12(2,3)17-11(16)14-7-4-5-8(14)10(13)9(15)6-7/h7-8,10H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
InChIKey
WQNAVIZHZFZYMP-WEDXCCLWSA-N
Compound name
tert-butyl (1S,2S,5R)-2-bromo-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.047 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05428 166.6
[M+Na]+ 326.03622 176.9
[M-H]- 302.03972 170.7
[M+NH4]+ 321.08082 187.9
[M+K]+ 342.01016 166.9
[M+H-H2O]+ 286.04426 167.7
[M+HCOO]- 348.04520 179.8
[M+CH3COO]- 362.06085 199.5
[M+Na-2H]- 324.02167 169.6
[M]+ 303.04645 185.0
[M]- 303.04755 185.0
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.