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]+ 159.101576 129.0
[M+Na]+ 181.083518 137.9
[M-H]- 157.087024 134.6
[M+NH4]+ 176.128123 150.1
[M+K]+ 197.057458 140.2
[M+H-H2O]+ 141.091560 125.3
[M+HCOO]- 203.092501 148.7
[M+CH3COO]- 217.108151 177.8
[M+Na-2H]- 179.068966 136.4
[M]+ 158.09375142 130.8
[M]- 158.09484858 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.