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

1
Annotation Hits: 3
References: 1477
Patents: 204.07864 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.08592	143.7
[M+Na]+	227.06786	155.5
[M+NH4]+	222.11246	150.5
[M+K]+	243.04180	151.0
[M-H]-	203.07136	144.2
[M+Na-2H]-	225.05331	148.5
[M]+	204.07809	145.3
[M]-	204.07919	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe