CID 23003269

231296-40-5

Structural Information

Molecular Formula

C₈H₅BrF₃NO

SMILES

C1=CC(=NC=C1C(F)(F)F)C(=O)CBr

InChI

InChI=1S/C8H5BrF3NO/c9-3-7(14)6-2-1-5(4-13-6)8(10,11)12/h1-2,4H,3H2

InChIKey

HOUQSRLDJIVIOG-UHFFFAOYSA-N

Compound name

2-bromo-1-[5-(trifluoromethyl)pyridin-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 266.95065 Da
Monoisotopic Mass: 2.5
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]+	267.95793	147.6
[M+Na]+	289.93987	160.1
[M-H]-	265.94337	149.2
[M+NH4]+	284.98447	166.6
[M+K]+	305.91381	148.6
[M+H-H2O]+	249.94791	145.2
[M+HCOO]-	311.94885	163.7
[M+CH3COO]-	325.96450	191.9
[M+Na-2H]-	287.92532	154.0
[M]+	266.95010	162.7
[M]-	266.95120	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe