CID 201085

8-methyl-3-(alpha-(alpha,alpha,alpha-trifluoro-o-tolyl)benzyloxy)tropanium iodide

Structural Information

Molecular Formula
C23H27F3NO
SMILES
C[N+]1(C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4C(F)(F)F)C
InChI
InChI=1S/C23H27F3NO/c1-27(2)17-12-13-18(27)15-19(14-17)28-22(16-8-4-3-5-9-16)20-10-6-7-11-21(20)23(24,25)26/h3-11,17-19,22H,12-15H2,1-2H3/q+1
InChIKey
KUKHDYJBTCSSIR-UHFFFAOYSA-N
Compound name
8,8-dimethyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]-8-azoniabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.20447 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21175 196.5
[M+Na]+ 413.19369 201.6
[M-H]- 389.19719 199.6
[M+NH4]+ 408.23829 211.2
[M+K]+ 429.16763 189.6
[M+H-H2O]+ 373.20173 187.4
[M+HCOO]- 435.20267 206.1
[M+CH3COO]- 449.21832 214.2
[M+Na-2H]- 411.17914 197.9
[M]+ 390.20392 188.9
[M]- 390.20502 188.9
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.