CID 124596

3-quinuclidinyl xanthene-9-carboxylate

Structural Information

Molecular Formula
C21H21NO3
SMILES
C1CN2CCC1C(C2)OC(=O)C3=C4CC=CC=C4OC5=CC=CC=C53
InChI
InChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-5,7-8,14,19H,6,9-13H2
InChIKey
VWFBHVWTXINIBX-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 1H-xanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

335.15213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 166.9
[M+Na]+ 358.14135 168.8
[M-H]- 334.14485 166.5
[M+NH4]+ 353.18595 182.6
[M+K]+ 374.11529 165.5
[M+H-H2O]+ 318.14939 156.3
[M+HCOO]- 380.15033 171.2
[M+CH3COO]- 394.16598 173.9
[M+Na-2H]- 356.12680 176.6
[M]+ 335.15158 167.0
[M]- 335.15268 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe