CID 54991

83348-44-1

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CC(=O)OC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
InChI
InChI=1S/C21H24N2O3/c1-3-14-12-23-9-7-15(14)10-20(23)21(25)17-6-8-22-19-5-4-16(11-18(17)19)26-13(2)24/h3-6,8,11,14-15,20-21,25H,1,7,9-10,12H2,2H3
InChIKey
SVIZQPKPKOEWBC-UHFFFAOYSA-N
Compound name
[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18596 182.0
[M+Na]+ 375.16790 184.3
[M-H]- 351.17140 177.8
[M+NH4]+ 370.21250 196.2
[M+K]+ 391.14184 179.6
[M+H-H2O]+ 335.17594 172.8
[M+HCOO]- 397.17688 185.3
[M+CH3COO]- 411.19253 187.8
[M+Na-2H]- 373.15335 187.7
[M]+ 352.17813 182.7
[M]- 352.17923 182.7
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.