CID 3063411

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

Structural Information

Molecular Formula
C23H30NO
SMILES
CC1=CC=CC=C1C(C2=CC=CC=C2)OC3CC4CCC(C3)[N+]4(C)C
InChI
InChI=1S/C23H30NO/c1-17-9-7-8-12-22(17)23(18-10-5-4-6-11-18)25-21-15-19-13-14-20(16-21)24(19,2)3/h4-12,19-21,23H,13-16H2,1-3H3/q+1
InChIKey
MIIPPNQKYWWJLQ-UHFFFAOYSA-N
Compound name
8,8-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-8-azoniabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23273 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.24001 186.7
[M+Na]+ 359.22195 191.1
[M-H]- 335.22545 193.6
[M+NH4]+ 354.26655 203.6
[M+K]+ 375.19589 179.9
[M+H-H2O]+ 319.22999 179.8
[M+HCOO]- 381.23093 201.1
[M+CH3COO]- 395.24658 206.6
[M+Na-2H]- 357.20740 188.7
[M]+ 336.23218 182.7
[M]- 336.23328 182.7
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.