CID 2759360

4-iodobenzoyltrifluoroacetone

Structural Information

Molecular Formula

C₁₀H₆F₃IO₂

SMILES

C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)I

InChI

InChI=1S/C10H6F3IO2/c11-10(12,13)9(16)5-8(15)6-1-3-7(14)4-2-6/h1-4H,5H2

InChIKey

WQZPOILFJNUXJE-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-1-(4-iodophenyl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 341.93646 Da
Monoisotopic Mass: 3.2
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]+	342.94374	152.9
[M+Na]+	364.92568	154.1
[M-H]-	340.92918	146.0
[M+NH4]+	359.97028	165.7
[M+K]+	380.89962	157.4
[M+H-H2O]+	324.93372	141.4
[M+HCOO]-	386.93466	166.1
[M+CH3COO]-	400.95031	198.2
[M+Na-2H]-	362.91113	144.1
[M]+	341.93591	147.3
[M]-	341.93701	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe