CID 3041659

Beta-cis-2-(4'-chlorobenzhydryl)-3-quinuclidinol

Structural Information

Molecular Formula
C20H22ClNO
SMILES
C1CN2CCC1[C@H]([C@@H]2C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C20H22ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-20,23H,10-13H2/t18?,19-,20+/m0/s1
InChIKey
JXCMZYHEZWCLOD-NRRUETGQSA-N
Compound name
(2S,3R)-2-[(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.13898 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.14626 173.5
[M+Na]+ 350.12820 177.0
[M-H]- 326.13170 173.1
[M+NH4]+ 345.17280 190.2
[M+K]+ 366.10214 170.5
[M+H-H2O]+ 310.13624 165.5
[M+HCOO]- 372.13718 176.7
[M+CH3COO]- 386.15283 180.9
[M+Na-2H]- 348.11365 180.3
[M]+ 327.13843 173.7
[M]- 327.13953 173.7
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.