CID 102567624

861586-07-4

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CCOC(=O)C1CC(=O)CC(O1)(C)C

InChI

InChI=1S/C10H16O4/c1-4-13-9(12)8-5-7(11)6-10(2,3)14-8/h8H,4-6H2,1-3H3

InChIKey

AMYOKSDUBPEXAB-UHFFFAOYSA-N

Compound name

ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.10486 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]+	201.112136	140.7
[M+Na]+	223.094078	147.7
[M-H]-	199.097584	144.9
[M+NH4]+	218.138683	160.9
[M+K]+	239.068018	148.9
[M+H-H2O]+	183.102120	136.3
[M+HCOO]-	245.103061	160.0
[M+CH3COO]-	259.118711	184.0
[M+Na-2H]-	221.079526	145.5
[M]+	200.10431142	142.2
[M]-	200.10540858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe