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

313
Patents

142.06299 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.07027 126.5
[M+Na]+ 165.05221 138.4
[M+NH4]+ 160.09681 134.6
[M+K]+ 181.02615 133.7
[M-H]- 141.05571 129.0
[M+Na-2H]- 163.03766 130.5
[M]+ 142.06244 128.7
[M]- 142.06354 128.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe