CID 13157035

87769-48-0

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

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

InChI

InChI=1S/C6H8O3/c1-6(2)8-4-3-5(7)9-6/h3-4H,1-2H3

InChIKey

UVISGHACCLJRBS-UHFFFAOYSA-N

Compound name

2,2-dimethyl-1,3-dioxin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 128.04735 Da
Monoisotopic Mass: 0.8
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]+	129.05463	119.7
[M+Na]+	151.03657	128.6
[M-H]-	127.04007	125.3
[M+NH4]+	146.08117	141.5
[M+K]+	167.01051	131.2
[M+H-H2O]+	111.04461	115.7
[M+HCOO]-	173.04555	141.5
[M+CH3COO]-	187.06120	168.9
[M+Na-2H]-	149.02202	130.4
[M]+	128.04680	121.4
[M]-	128.04790	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe