CID 137966039

2230799-23-0

Structural Information

Molecular Formula

C₁₁H₁₆O₅

SMILES

CCOC(=O)C12CC(C1)(OC2(C)C)C(=O)O

InChI

InChI=1S/C11H16O5/c1-4-15-8(14)10-5-11(6-10,7(12)13)16-9(10,2)3/h4-6H2,1-3H3,(H,12,13)

InChIKey

VSDUOEOJGIZQQF-UHFFFAOYSA-N

Compound name

4-ethoxycarbonyl-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.09978 Da
Monoisotopic Mass: 0.5
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]+	229.107056	159.4
[M+Na]+	251.088998	165.8
[M-H]-	227.092504	160.2
[M+NH4]+	246.133603	181.5
[M+K]+	267.062938	167.8
[M+H-H2O]+	211.097040	155.6
[M+HCOO]-	273.097981	173.2
[M+CH3COO]-	287.113631	191.3
[M+Na-2H]-	249.074446	166.4
[M]+	228.09923142	176.2
[M]-	228.10032858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.