CID 69904

1,3,5-triacetylbenzene

Structural Information

Molecular Formula
C12H12O3
SMILES
CC(=O)C1=CC(=CC(=C1)C(=O)C)C(=O)C
InChI
InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
InChIKey
HSOAIPRTHLEQFI-UHFFFAOYSA-N
Compound name
1-(3,5-diacetylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1828
Patents

204.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 140.7
[M+Na]+ 227.067858 148.8
[M-H]- 203.071364 144.9
[M+NH4]+ 222.112463 160.0
[M+K]+ 243.041798 147.5
[M+H-H2O]+ 187.075900 135.3
[M+HCOO]- 249.076841 162.7
[M+CH3COO]- 263.092491 188.8
[M+Na-2H]- 225.053306 142.6
[M]+ 204.07809142 143.0
[M]- 204.07918858 143.0
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