CID 3053358

Dtxsid40990092

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]+ 361.167736 182.5
[M+Na]+ 383.149678 185.7
[M-H]- 359.153184 178.3
[M+NH4]+ 378.194283 197.5
[M+K]+ 399.123618 180.5
[M+H-H2O]+ 343.157720 174.2
[M+HCOO]- 405.158661 181.5
[M+CH3COO]- 419.174311 188.4
[M+Na-2H]- 381.135126 188.0
[M]+ 360.15991142 185.2
[M]- 360.16100858 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.