CID 22648094

185099-68-7

Structural Information

Molecular Formula
C13H18F3NO5S
SMILES
CC(C)(C)OC(=O)N1C2CCC1C=C(C2)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C13H18F3NO5S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3
InChIKey
CJDKVEWDWXIBSM-UHFFFAOYSA-N
Compound name
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

357.0858 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09308 178.0
[M+Na]+ 380.07502 185.1
[M-H]- 356.07852 175.4
[M+NH4]+ 375.11962 193.5
[M+K]+ 396.04896 183.6
[M+H-H2O]+ 340.08306 171.6
[M+HCOO]- 402.08400 183.6
[M+CH3COO]- 416.09965 207.2
[M+Na-2H]- 378.06047 180.7
[M]+ 357.08525 179.6
[M]- 357.08635 179.6
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

patents stripe