CID 393313

Nsc694978

Structural Information

Molecular Formula
C17H19NO4
SMILES
COC(=O)C1CC2CN(C1C=C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H19NO4/c1-21-16(19)14-9-13-7-8-15(14)18(10-13)17(20)22-11-12-5-3-2-4-6-12/h2-8,13-15H,9-11H2,1H3
InChIKey
GPLGSAJHGIIYOS-UHFFFAOYSA-N
Compound name
2-O-benzyl 6-O-methyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

301.1314 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 167.5
[M+Na]+ 324.12062 170.7
[M-H]- 300.12412 165.7
[M+NH4]+ 319.16522 185.2
[M+K]+ 340.09456 168.7
[M+H-H2O]+ 284.12866 160.1
[M+HCOO]- 346.12960 177.5
[M+CH3COO]- 360.14525 176.0
[M+Na-2H]- 322.10607 175.6
[M]+ 301.13085 171.9
[M]- 301.13195 171.9
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.