CID 380817

2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione

Structural Information

Molecular Formula
C8H12O4
SMILES
CC1(C(=O)OC(OC1=O)(C)C)C
InChI
InChI=1S/C8H12O4/c1-7(2)5(9)11-8(3,4)12-6(7)10/h1-4H3
InChIKey
YIAOLYVBBMEBIJ-UHFFFAOYSA-N
Compound name
2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

172.07356 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 127.0
[M+Na]+ 195.062778 137.0
[M-H]- 171.066284 133.0
[M+NH4]+ 190.107383 149.4
[M+K]+ 211.036718 139.5
[M+H-H2O]+ 155.070820 124.2
[M+HCOO]- 217.071761 147.0
[M+CH3COO]- 231.087411 179.0
[M+Na-2H]- 193.048226 136.1
[M]+ 172.07301142 130.1
[M]- 172.07410858 130.1
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