CID 3015571

31468-33-4

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC1CCC(=O)OC1=O

InChI

InChI=1S/C6H8O3/c1-4-2-3-5(7)9-6(4)8/h4H,2-3H2,1H3

InChIKey

YQLVIOYSGHEJDA-UHFFFAOYSA-N

Compound name

3-methyloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 603
Patents: 128.04735 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]+	129.054626	120.5
[M+Na]+	151.036568	128.5
[M-H]-	127.040074	125.0
[M+NH4]+	146.081173	141.5
[M+K]+	167.010508	129.4
[M+H-H2O]+	111.044610	115.9
[M+HCOO]-	173.045551	141.9
[M+CH3COO]-	187.061201	169.9
[M+Na-2H]-	149.022016	127.3
[M]+	128.04680142	119.4
[M]-	128.04789858	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe