CID 85431228

2,2,4,6-tetramethyl-1,3-dioxan-5-one

Structural Information

Molecular Formula
C8H14O3
SMILES
CC1C(=O)C(OC(O1)(C)C)C
InChI
InChI=1S/C8H14O3/c1-5-7(9)6(2)11-8(3,4)10-5/h5-6H,1-4H3
InChIKey
KWMQMVKGFLHVGD-UHFFFAOYSA-N
Compound name
2,2,4,6-tetramethyl-1,3-dioxan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 129.0
[M+Na]+ 181.08352 137.9
[M-H]- 157.08702 134.6
[M+NH4]+ 176.12812 150.1
[M+K]+ 197.05746 140.2
[M+H-H2O]+ 141.09156 125.3
[M+HCOO]- 203.09250 148.7
[M+CH3COO]- 217.10815 177.8
[M+Na-2H]- 179.06897 136.4
[M]+ 158.09375 130.8
[M]- 158.09485 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.