CID 3058682

1,2,3,3-tetramethyl-2-azabicyclo(2.2.2)octan-5-trans-ol trifluoromethylbenzoate

Structural Information

Molecular Formula
C19H24F3NO2
SMILES
C[C@]12CC[C@H]([C@@H](C1)OC(=O)C3=CC(=CC=C3)C(F)(F)F)C(N2C)(C)C
InChI
InChI=1S/C19H24F3NO2/c1-17(2)14-8-9-18(3,23(17)4)11-15(14)25-16(24)12-6-5-7-13(10-12)19(20,21)22/h5-7,10,14-15H,8-9,11H2,1-4H3/t14-,15-,18+/m1/s1
InChIKey
CVLPWMQKDWUJOC-RKVPGOIHSA-N
Compound name
[(1S,4S,5R)-1,2,3,3-tetramethyl-2-azabicyclo[2.2.2]octan-5-yl] 3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1759 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18318 189.4
[M+Na]+ 378.16512 195.9
[M-H]- 354.16862 184.2
[M+NH4]+ 373.20972 209.6
[M+K]+ 394.13906 191.4
[M+H-H2O]+ 338.17316 179.6
[M+HCOO]- 400.17410 192.5
[M+CH3COO]- 414.18975 219.2
[M+Na-2H]- 376.15057 195.3
[M]+ 355.17535 189.1
[M]- 355.17645 189.1
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.