CID 79754

4-bromophenyl trifluoroacetate

Structural Information

Molecular Formula

C₈H₄BrF₃O₂

SMILES

C1=CC(=CC=C1OC(=O)C(F)(F)F)Br

InChI

InChI=1S/C8H4BrF3O2/c9-5-1-3-6(4-2-5)14-7(13)8(10,11)12/h1-4H

InChIKey

WNDACGMBVBWZGO-UHFFFAOYSA-N

Compound name

(4-bromophenyl) 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 267.9347 Da
Monoisotopic Mass: 3.5
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]+	268.94198	147.6
[M+Na]+	290.92392	160.0
[M-H]-	266.92742	150.5
[M+NH4]+	285.96852	167.7
[M+K]+	306.89786	149.2
[M+H-H2O]+	250.93196	145.7
[M+HCOO]-	312.93290	165.0
[M+CH3COO]-	326.94855	190.7
[M+Na-2H]-	288.90937	153.8
[M]+	267.93415	163.4
[M]-	267.93525	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe