CID 121552287

Methyl 6-cyano-2-azabicyclo[2.2.2]octane-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

COC(=O)N1CC2CCC1C(C2)C#N

InChI

InChI=1S/C10H14N2O2/c1-14-10(13)12-6-7-2-3-9(12)8(4-7)5-11/h7-9H,2-4,6H2,1H3

InChIKey

PEOTWIGAGRITRR-UHFFFAOYSA-N

Compound name

methyl 6-cyano-2-azabicyclo[2.2.2]octane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.10553 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]+	195.112806	142.2
[M+Na]+	217.094748	150.2
[M-H]-	193.098254	138.7
[M+NH4]+	212.139353	162.9
[M+K]+	233.068688	144.4
[M+H-H2O]+	177.102790	131.8
[M+HCOO]-	239.103731	150.5
[M+CH3COO]-	253.119381	151.7
[M+Na-2H]-	215.080196	151.0
[M]+	194.10498142	139.2
[M]-	194.10607858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.