CID 3078254

120465-85-2

Structural Information

Molecular Formula
C20H29F3N2O2S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H29F3N2O2S/c1-4-5-9-24-11-16-13-25(14-17(12-24)19(16,2)3)28(26,27)18-8-6-7-15(10-18)20(21,22)23/h6-8,10,16-17H,4-5,9,11-14H2,1-3H3
InChIKey
FNQLMZFUYOXOFC-UHFFFAOYSA-N
Compound name
3-butyl-9,9-dimethyl-7-[3-(trifluoromethyl)phenyl]sulfonyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1902 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.19748 199.2
[M+Na]+ 441.17942 205.5
[M-H]- 417.18292 197.1
[M+NH4]+ 436.22402 211.0
[M+K]+ 457.15336 199.8
[M+H-H2O]+ 401.18746 188.9
[M+HCOO]- 463.18840 200.6
[M+CH3COO]- 477.20405 224.4
[M+Na-2H]- 439.16487 200.1
[M]+ 418.18965 196.4
[M]- 418.19075 196.4
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.