CID 3053358

69831-74-9

Structural Information

Molecular Formula
C20H25ClN2O2
SMILES
CC([C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O)Cl
InChI
InChI=1S/C20H25ClN2O2/c1-12(21)17-11-23-8-6-13(17)9-19(23)20(24)15-5-7-22-18-4-3-14(25-2)10-16(15)18/h3-5,7,10,12-13,17,19-20,24H,6,8-9,11H2,1-2H3/t12?,13-,17-,19+,20-/m1/s1
InChIKey
TXQNNQYOMZKRKT-ACKFWONCSA-N
Compound name
(R)-[(2S,4R,5R)-5-(1-chloroethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.16046 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16774 182.5
[M+Na]+ 383.14968 185.7
[M-H]- 359.15318 178.3
[M+NH4]+ 378.19428 197.5
[M+K]+ 399.12362 180.5
[M+H-H2O]+ 343.15772 174.2
[M+HCOO]- 405.15866 181.5
[M+CH3COO]- 419.17431 188.4
[M+Na-2H]- 381.13513 188.0
[M]+ 360.15991 185.2
[M]- 360.16101 185.2
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.