CID 2778691

103962-10-3

Structural Information

Molecular Formula

C₉H₆BrF₃O₂

SMILES

C1=CC(=CC=C1C(=O)CBr)OC(F)(F)F

InChI

InChI=1S/C9H6BrF3O2/c10-5-8(14)6-1-3-7(4-2-6)15-9(11,12)13/h1-4H,5H2

InChIKey

AOAGGWLQIILIIV-UHFFFAOYSA-N

Compound name

2-bromo-1-[4-(trifluoromethoxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 529
Patents: 281.95032 Da
Monoisotopic Mass: 3.6
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]+	282.95760	159.7
[M+Na]+	304.93954	160.5
[M+NH4]+	299.98414	161.9
[M+K]+	320.91348	160.7
[M-H]-	280.94304	155.5
[M+Na-2H]-	302.92499	160.4
[M]+	281.94977	157.3
[M]-	281.95087	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe