CID 3063395

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

Structural Information

Molecular Formula
C23H28NO2
SMILES
CC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C23H28NO2/c1-17-8-10-18(11-9-17)16-24(2)20-12-13-21(24)15-22(14-20)26-23(25)19-6-4-3-5-7-19/h3-11,20-22H,12-16H2,1-2H3/q+1/t20-,21+,22?,24?
InChIKey
DBUAROKNVDWSME-FPCVHMJOSA-N
Compound name
[(1R,5S)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.212 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21928 189.4
[M+Na]+ 373.20122 194.0
[M-H]- 349.20472 196.4
[M+NH4]+ 368.24582 205.7
[M+K]+ 389.17516 182.9
[M+H-H2O]+ 333.20926 182.5
[M+HCOO]- 395.21020 204.2
[M+CH3COO]- 409.22585 207.0
[M+Na-2H]- 371.18667 191.7
[M]+ 350.21145 186.1
[M]- 350.21255 186.1
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.