CID 136898

4,4,6-trimethyl-1,3-dioxane

Structural Information

Molecular Formula
C7H14O2
SMILES
CC1CC(OCO1)(C)C
InChI
InChI=1S/C7H14O2/c1-6-4-7(2,3)9-5-8-6/h6H,4-5H2,1-3H3
InChIKey
NFRFQWLJPHVZRK-UHFFFAOYSA-N
Compound name
4,4,6-trimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

130.09938 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.106656 124.9
[M+Na]+ 153.088598 132.0
[M-H]- 129.092104 129.9
[M+NH4]+ 148.133203 146.6
[M+K]+ 169.062538 134.6
[M+H-H2O]+ 113.096640 120.8
[M+HCOO]- 175.097581 144.4
[M+CH3COO]- 189.113231 171.2
[M+Na-2H]- 151.074046 133.9
[M]+ 130.09883142 124.7
[M]- 130.09992858 124.7
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