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

261
Patents

330.24332 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.250596 179.3
[M+Na]+ 353.232538 179.1
[M-H]- 329.236044 178.1
[M+NH4]+ 348.277143 198.1
[M+K]+ 369.206478 168.8
[M+H-H2O]+ 313.240580 173.8
[M+HCOO]- 375.241521 183.6
[M+CH3COO]- 389.257171 203.0
[M+Na-2H]- 351.217986 187.6
[M]+ 330.24277142 175.0
[M]- 330.24386858 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

patents stripe