CID 2773832

18931-60-7

Structural Information

Molecular Formula

C₁₀H₆ClF₃O₂

SMILES

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

InChI

InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2

InChIKey

LJHFYVKVIIMXQM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 319
Patents: 250.00084 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]+	251.00812	144.0
[M+Na]+	272.99006	153.4
[M-H]-	248.99356	144.0
[M+NH4]+	268.03466	162.0
[M+K]+	288.96400	149.1
[M+H-H2O]+	232.99810	137.0
[M+HCOO]-	294.99904	157.9
[M+CH3COO]-	309.01469	191.1
[M+Na-2H]-	270.97551	147.3
[M]+	250.00029	143.0
[M]-	250.00139	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe