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]+ 338.211476 180.2
[M+Na]+ 360.193418 182.1
[M-H]- 336.196924 178.7
[M+NH4]+ 355.238023 196.6
[M+K]+ 376.167358 171.8
[M+H-H2O]+ 320.201460 175.6
[M+HCOO]- 382.202401 185.4
[M+CH3COO]- 396.218051 204.7
[M+Na-2H]- 358.178866 190.9
[M]+ 337.20365142 176.5
[M]- 337.20474858 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.