CID 11008602

Ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate

Structural Information

Molecular Formula

C₉H₁₆N₂O₂

SMILES

CCOC(=O)C1CN2CCN1CC2

InChI

InChI=1S/C9H16N2O2/c1-2-13-9(12)8-7-10-3-5-11(8)6-4-10/h8H,2-7H2,1H3

InChIKey

HXGLXQDKRXSLFI-UHFFFAOYSA-N

Compound name

ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 184.12119 Da
Monoisotopic Mass: 0.2
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]+	185.12847	138.5
[M+Na]+	207.11041	147.8
[M+NH4]+	202.15501	147.8
[M+K]+	223.08435	141.9
[M-H]-	183.11391	135.0
[M+Na-2H]-	205.09586	135.8
[M]+	184.12064	138.5
[M]-	184.12174	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe