CID 201719

1-methyl-3-hydroxyquinuclidinium iodide acetate

Structural Information

Molecular Formula

C₁₀H₁₈NO₂

SMILES

CC(=O)OC1C[N+]2(CCC1CC2)C

InChI

InChI=1S/C10H18NO2/c1-8(12)13-10-7-11(2)5-3-9(10)4-6-11/h9-10H,3-7H2,1-2H3/q+1

InChIKey

OROYXWCEQBVSLR-UHFFFAOYSA-N

Compound name

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 184.13376 Da
Monoisotopic Mass: 0.8
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]+	185.14104	139.4
[M+Na]+	207.12298	143.9
[M-H]-	183.12648	135.1
[M+NH4]+	202.16758	164.2
[M+K]+	223.09692	137.2
[M+H-H2O]+	167.13102	137.1
[M+HCOO]-	229.13196	149.1
[M+CH3COO]-	243.14761	179.7
[M+Na-2H]-	205.10843	152.2
[M]+	184.13321	139.5
[M]-	184.13431	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe