CID 84848

2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione

Structural Information

Molecular Formula
C12H12O4
SMILES
CC1(OC(=O)C(C(=O)O1)C2=CC=CC=C2)C
InChI
InChI=1S/C12H12O4/c1-12(2)15-10(13)9(11(14)16-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKey
NTUAHNQWHPQAMB-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

220.07356 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 143.7
[M+Na]+ 243.062778 152.6
[M-H]- 219.066284 152.4
[M+NH4]+ 238.107383 161.7
[M+K]+ 259.036718 153.3
[M+H-H2O]+ 203.070820 137.8
[M+HCOO]- 265.071761 164.0
[M+CH3COO]- 279.087411 187.0
[M+Na-2H]- 241.048226 151.1
[M]+ 220.07301142 145.2
[M]- 220.07410858 145.2
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