CID 137984

5,5-dimethyl-1,3-dioxan-2-one

Structural Information

Molecular Formula
C6H10O3
SMILES
CC1(COC(=O)OC1)C
InChI
InChI=1S/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3
InChIKey
JRFXQKZEGILCCO-UHFFFAOYSA-N
Compound name
5,5-dimethyl-1,3-dioxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2466
Patents

130.06299 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.070266 121.7
[M+Na]+ 153.052208 129.5
[M-H]- 129.055714 126.9
[M+NH4]+ 148.096813 143.3
[M+K]+ 169.026148 132.3
[M+H-H2O]+ 113.060250 117.7
[M+HCOO]- 175.061191 142.0
[M+CH3COO]- 189.076841 169.3
[M+Na-2H]- 151.037656 131.4
[M]+ 130.06244142 122.0
[M]- 130.06353858 122.0
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