CID 3069219

Alpha,alpha-di-o-tolyl-3-quinuclidinemethanol 1-oxide

Structural Information

Molecular Formula
C22H27NO2
SMILES
CC1=CC=CC=C1C(C2C[N+]3(CCC2CC3)[O-])(C4=CC=CC=C4C)O
InChI
InChI=1S/C22H27NO2/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23(25)13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3
InChIKey
SPOKVDPKWUZBJS-UHFFFAOYSA-N
Compound name
bis(2-methylphenyl)-(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 180.2
[M+Na]+ 360.19342 182.1
[M-H]- 336.19692 178.7
[M+NH4]+ 355.23802 196.6
[M+K]+ 376.16736 171.8
[M+H-H2O]+ 320.20146 175.6
[M+HCOO]- 382.20240 185.4
[M+CH3COO]- 396.21805 204.7
[M+Na-2H]- 358.17887 190.9
[M]+ 337.20365 176.5
[M]- 337.20475 176.5
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.