CID 12446255

2712-68-7

Structural Information

Molecular Formula

C₁₀H₅Cl₂F₃O₂

SMILES

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

InChI

InChI=1S/C10H5Cl2F3O2/c11-6-2-1-5(3-7(6)12)8(16)4-9(17)10(13,14)15/h1-3H,4H2

InChIKey

XAYCIVPYZDVHJM-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-4,4,4-trifluorobutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 283.96188 Da
Monoisotopic Mass: 3.8
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]+	284.96916	147.3
[M+Na]+	306.95110	158.0
[M-H]-	282.95460	147.2
[M+NH4]+	301.99570	164.7
[M+K]+	322.92504	152.3
[M+H-H2O]+	266.95914	141.4
[M+HCOO]-	328.96008	156.4
[M+CH3COO]-	342.97573	196.8
[M+Na-2H]-	304.93655	149.5
[M]+	283.96133	148.0
[M]-	283.96243	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe