CID 12462392

Ethyl quinuclidine-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₇NO₂

SMILES

CCOC(=O)C1CC2CCN1CC2

InChI

InChI=1S/C10H17NO2/c1-2-13-10(12)9-7-8-3-5-11(9)6-4-8/h8-9H,2-7H2,1H3

InChIKey

KCCLFMFYEDPKEL-UHFFFAOYSA-N

Compound name

ethyl 1-azabicyclo[2.2.2]octane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 183.12593 Da
Monoisotopic Mass: 1.5
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]+	184.133206	140.9
[M+Na]+	206.115148	144.4
[M-H]-	182.118654	135.9
[M+NH4]+	201.159753	163.7
[M+K]+	222.089088	143.3
[M+H-H2O]+	166.123190	135.7
[M+HCOO]-	228.124131	150.9
[M+CH3COO]-	242.139781	186.8
[M+Na-2H]-	204.100596	150.6
[M]+	183.12538142	142.3
[M]-	183.12647858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe