CID 55691

Brn 1400199

Structural Information

Molecular Formula
C17H23NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC2CN3CCC2CC3
InChI
InChI=1S/C17H23NO5/c1-20-13-8-12(9-14(21-2)16(13)22-3)17(19)23-15-10-18-6-4-11(15)5-7-18/h8-9,11,15H,4-7,10H2,1-3H3
InChIKey
QTZICPYJFRDZEN-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.15762 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16490 172.9
[M+Na]+ 344.14684 176.4
[M-H]- 320.15034 171.1
[M+NH4]+ 339.19144 190.1
[M+K]+ 360.12078 175.4
[M+H-H2O]+ 304.15488 165.4
[M+HCOO]- 366.15582 182.1
[M+CH3COO]- 380.17147 213.0
[M+Na-2H]- 342.13229 179.9
[M]+ 321.15707 179.5
[M]- 321.15817 179.5
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