CID 79368

2,2,6-trimethyl-4h-1,3-dioxin-4-one

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC1=CC(=O)OC(O1)(C)C

InChI

InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3

InChIKey

XFRBXZCBOYNMJP-UHFFFAOYSA-N

Compound name

2,2,6-trimethyl-1,3-dioxin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1357
Patents: 142.06299 Da
Monoisotopic Mass: 1.2
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	123.4
[M+Na]+	165.052208	132.9
[M-H]-	141.055714	129.3
[M+NH4]+	160.096813	145.0
[M+K]+	181.026148	135.2
[M+H-H2O]+	125.060250	119.5
[M+HCOO]-	187.061191	144.9
[M+CH3COO]-	201.076841	173.2
[M+Na-2H]-	163.037656	133.0
[M]+	142.06244142	125.9
[M]-	142.06353858	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe