CID 2771477

18931-61-8

Structural Information

Molecular Formula

C₁₀H₆BrF₃O₂

SMILES

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

InChI

InChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2

InChIKey

ITVIRNOCIDFYRZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 127
Patents: 293.95032 Da
Monoisotopic Mass: 3.3
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]+	294.95760	155.1
[M+Na]+	316.93954	166.7
[M-H]-	292.94304	157.8
[M+NH4]+	311.98414	174.0
[M+K]+	332.91348	155.2
[M+H-H2O]+	276.94758	153.0
[M+HCOO]-	338.94852	171.1
[M+CH3COO]-	352.96417	196.9
[M+Na-2H]-	314.92499	159.2
[M]+	293.94977	170.4
[M]-	293.95087	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe