CID 212562

24562-87-6

Structural Information

Molecular Formula
C21H23NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC2CN3CCC2C4=CC=CC=C43
InChI
InChI=1S/C21H23NO5/c1-24-17-10-13(11-18(25-2)20(17)26-3)21(23)27-19-12-22-9-8-15(19)14-6-4-5-7-16(14)22/h4-7,10-11,15,19H,8-9,12H2,1-3H3
InChIKey
VXALIRKTNOSIAH-UHFFFAOYSA-N
Compound name
1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.15762 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.164896 184.8
[M+Na]+ 392.146838 188.8
[M-H]- 368.150344 185.7
[M+NH4]+ 387.191443 199.8
[M+K]+ 408.120778 186.7
[M+H-H2O]+ 352.154880 175.1
[M+HCOO]- 414.155821 194.4
[M+CH3COO]- 428.171471 192.7
[M+Na-2H]- 390.132286 191.3
[M]+ 369.15707142 192.0
[M]- 369.15816858 192.0
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.