CID 132398481

Tert-butyl (2s,4s)-2-(bromomethyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C12H19BrF3NO3
SMILES
CC(C)(C)OC(=O)N1C[C@@](C[C@H]1CBr)(C(F)(F)F)OC
InChI
InChI=1S/C12H19BrF3NO3/c1-10(2,3)20-9(18)17-7-11(19-4,12(14,15)16)5-8(17)6-13/h8H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKey
OJWZZOYABBNOSW-KWQFWETISA-N
Compound name
tert-butyl (2S,4S)-2-(bromomethyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.05005 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.05733 176.2
[M+Na]+ 384.03927 187.3
[M-H]- 360.04277 177.5
[M+NH4]+ 379.08387 195.6
[M+K]+ 400.01321 177.2
[M+H-H2O]+ 344.04731 175.4
[M+HCOO]- 406.04825 188.0
[M+CH3COO]- 420.06390 206.8
[M+Na-2H]- 382.02472 178.7
[M]+ 361.04950 193.2
[M]- 361.05060 193.2
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.