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]+ 370.16490 184.8
[M+Na]+ 392.14684 188.8
[M-H]- 368.15034 185.7
[M+NH4]+ 387.19144 199.8
[M+K]+ 408.12078 186.7
[M+H-H2O]+ 352.15488 175.1
[M+HCOO]- 414.15582 194.4
[M+CH3COO]- 428.17147 192.7
[M+Na-2H]- 390.13229 191.3
[M]+ 369.15707 192.0
[M]- 369.15817 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.