CID 544548

3,5-dimethyloxane-2,6-dione

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC1CC(C(=O)OC1=O)C

InChI

InChI=1S/C7H10O3/c1-4-3-5(2)7(9)10-6(4)8/h4-5H,3H2,1-2H3

InChIKey

SIFQWEJOHACJOL-UHFFFAOYSA-N

Compound name

3,5-dimethyloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 166
Patents: 142.06299 Da
Monoisotopic Mass: 1.0
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	124.3
[M+Na]+	165.052208	132.9
[M-H]-	141.055714	129.1
[M+NH4]+	160.096813	145.2
[M+K]+	181.026148	133.6
[M+H-H2O]+	125.060250	119.8
[M+HCOO]-	187.061191	145.4
[M+CH3COO]-	201.076841	174.2
[M+Na-2H]-	163.037656	130.0
[M]+	142.06244142	124.0
[M]-	142.06353858	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe