CID 12273593

49826-55-3

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

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

InChI

InChI=1S/C10H14O3/c1-13-10(12)8-4-7-3-2-6(8)5-9(7)11/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1

InChIKey

DOPKSKFPVYAYCF-BWZBUEFSSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.0943 Da
Monoisotopic Mass: 0.9
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]+	183.101576	137.6
[M+Na]+	205.083518	142.3
[M-H]-	181.087024	134.5
[M+NH4]+	200.128123	162.0
[M+K]+	221.057458	141.1
[M+H-H2O]+	165.091560	133.8
[M+HCOO]-	227.092501	149.2
[M+CH3COO]-	241.108151	186.6
[M+Na-2H]-	203.068966	146.9
[M]+	182.09375142	139.7
[M]-	182.09484858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.