CID 71301056

Beta-8-(p-ethylbenzyl)tropinium bromide benzoate

Structural Information

Molecular Formula
C24H30NO2
SMILES
CCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C24H30NO2/c1-3-18-9-11-19(12-10-18)17-25(2)21-13-14-22(25)16-23(15-21)27-24(26)20-7-5-4-6-8-20/h4-12,21-23H,3,13-17H2,1-2H3/q+1/t21-,22+,23?,25?
InChIKey
WFWUYQHSNNAJME-PMLGBOFDSA-N
Compound name
[(1S,5R)-8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.22766 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23494 194.1
[M+Na]+ 387.21688 198.2
[M-H]- 363.22038 200.8
[M+NH4]+ 382.26148 209.7
[M+K]+ 403.19082 186.8
[M+H-H2O]+ 347.22492 187.0
[M+HCOO]- 409.22586 208.4
[M+CH3COO]- 423.24151 210.0
[M+Na-2H]- 385.20233 195.8
[M]+ 364.22711 191.0
[M]- 364.22821 191.0
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.