CID 21263805

58808-60-9

Structural Information

Molecular Formula

C₉H₄ClF₃O₂

SMILES

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

InChI

InChI=1S/C9H4ClF3O2/c10-8(15)6-3-1-5(2-4-6)7(14)9(11,12)13/h1-4H

InChIKey

RBOMQQAMVJDXBU-UHFFFAOYSA-N

Compound name

4-(2,2,2-trifluoroacetyl)benzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 235.9852 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]+	236.99248	139.1
[M+Na]+	258.97442	149.0
[M-H]-	234.97792	139.3
[M+NH4]+	254.01902	157.7
[M+K]+	274.94836	144.9
[M+H-H2O]+	218.98246	132.3
[M+HCOO]-	280.98340	153.4
[M+CH3COO]-	294.99905	188.1
[M+Na-2H]-	256.95987	143.0
[M]+	235.98465	137.7
[M]-	235.98575	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe