CID 21677765

En300-27686734

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

C[C@@]1(C[C@@H]2CC[C@H]1CC2=O)C(=O)OC

InChI

InChI=1S/C11H16O3/c1-11(10(13)14-2)6-7-3-4-8(11)5-9(7)12/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m0/s1

InChIKey

SIZDDQWQVOUEGQ-LAEOZQHASA-N

Compound name

methyl (1S,2S,4S)-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.10994 Da
Monoisotopic Mass: 1.2
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]+	197.117216	143.7
[M+Na]+	219.099158	149.0
[M-H]-	195.102664	140.7
[M+NH4]+	214.143763	169.6
[M+K]+	235.073098	147.5
[M+H-H2O]+	179.107200	139.8
[M+HCOO]-	241.108141	154.8
[M+CH3COO]-	255.123791	189.1
[M+Na-2H]-	217.084606	153.3
[M]+	196.10939142	146.4
[M]-	196.11048858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.