CID 11531644

Bencycloquidium bromide

Structural Information

Molecular Formula
C21H32NO2
SMILES
C[N+]12CCC(CC1)C(C2)OCC(C3CCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C21H32NO2/c1-22-13-11-17(12-14-22)20(15-22)24-16-21(23,19-9-5-6-10-19)18-7-3-2-4-8-18/h2-4,7-8,17,19-20,23H,5-6,9-16H2,1H3/q+1
InChIKey
IETNQMQGIDTKHZ-UHFFFAOYSA-N
Compound name
1-cyclopentyl-2-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

322
Patents

330.24332 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.25060 179.3
[M+Na]+ 353.23254 179.1
[M-H]- 329.23604 178.1
[M+NH4]+ 348.27714 198.1
[M+K]+ 369.20648 168.8
[M+H-H2O]+ 313.24058 173.8
[M+HCOO]- 375.24152 183.6
[M+CH3COO]- 389.25717 203.0
[M+Na-2H]- 351.21799 187.6
[M]+ 330.24277 175.0
[M]- 330.24387 175.0
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.