CID 49835910

8-benzyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo(3.2.1)oct-3-ene

Structural Information

Molecular Formula
C15H16F3NO3S
SMILES
C1CC2C=C(CC1N2CC3=CC=CC=C3)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C15H16F3NO3S/c16-15(17,18)23(20,21)22-14-8-12-6-7-13(9-14)19(12)10-11-4-2-1-3-5-11/h1-5,8,12-13H,6-7,9-10H2
InChIKey
GBUXWXWPNDHMRG-UHFFFAOYSA-N
Compound name
(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

347.0803 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08758 176.3
[M+Na]+ 370.06952 184.4
[M-H]- 346.07302 177.0
[M+NH4]+ 365.11412 192.1
[M+K]+ 386.04346 179.9
[M+H-H2O]+ 330.07756 167.8
[M+HCOO]- 392.07850 185.0
[M+CH3COO]- 406.09415 206.2
[M+Na-2H]- 368.05497 178.9
[M]+ 347.07975 175.6
[M]- 347.08085 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe