CID 10464418

4-ethyloxane-2,6-dione

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CCC1CC(=O)OC(=O)C1

InChI

InChI=1S/C7H10O3/c1-2-5-3-6(8)10-7(9)4-5/h5H,2-4H2,1H3

InChIKey

YIEQRBOBYGITMJ-UHFFFAOYSA-N

Compound name

4-ethyloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 142.06299 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]+	143.070266	125.2
[M+Na]+	165.052208	132.9
[M-H]-	141.055714	129.6
[M+NH4]+	160.096813	145.7
[M+K]+	181.026148	133.5
[M+H-H2O]+	125.060250	120.4
[M+HCOO]-	187.061191	146.3
[M+CH3COO]-	201.076841	172.9
[M+Na-2H]-	163.037656	131.4
[M]+	142.06244142	124.5
[M]-	142.06353858	124.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe