CID 165660137

Rac-tert-butyl (1r,5r,6s)-1-(bromomethyl)-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate

Structural Information

Molecular Formula
C13H19BrF3NO2
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C[C@@]2(C1)CBr)C(F)(F)F
InChI
InChI=1S/C13H19BrF3NO2/c1-11(2,3)20-10(19)18-5-9-8(13(15,16)17)4-12(9,6-14)7-18/h8-9H,4-7H2,1-3H3/t8-,9+,12-/m0/s1
InChIKey
AULKQQFDFYDUCI-SBMIAAHKSA-N
Compound name
tert-butyl (1R,5R,6S)-1-(bromomethyl)-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.0551 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06238 176.0
[M+Na]+ 380.04432 185.7
[M-H]- 356.04782 178.1
[M+NH4]+ 375.08892 190.5
[M+K]+ 396.01826 177.7
[M+H-H2O]+ 340.05236 171.5
[M+HCOO]- 402.05330 185.6
[M+CH3COO]- 416.06895 209.8
[M+Na-2H]- 378.02977 178.7
[M]+ 357.05455 199.3
[M]- 357.05565 199.3
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.