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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	302.138676	167.5
[M+Na]+	324.120618	170.7
[M-H]-	300.124124	165.7
[M+NH4]+	319.165223	185.2
[M+K]+	340.094558	168.7
[M+H-H2O]+	284.128660	160.1
[M+HCOO]-	346.129601	177.5
[M+CH3COO]-	360.145251	176.0
[M+Na-2H]-	322.106066	175.6
[M]+	301.13085142	171.9
[M]-	301.13194858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe