CID 2446591

2-bromo-1-[2-(difluoromethoxy)-5-methylphenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₀H₉BrF₂O₂

SMILES

CC1=CC(=C(C=C1)OC(F)F)C(=O)CBr

InChI

InChI=1S/C10H9BrF2O2/c1-6-2-3-9(15-10(12)13)7(4-6)8(14)5-11/h2-4,10H,5H2,1H3

InChIKey

WQVJYMNHZDVRFV-UHFFFAOYSA-N

Compound name

2-bromo-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 277.9754 Da
Monoisotopic Mass: 3.7
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]+	278.982676	151.6
[M+Na]+	300.964618	163.2
[M-H]-	276.968124	155.6
[M+NH4]+	296.009223	171.4
[M+K]+	316.938558	152.4
[M+H-H2O]+	260.972660	149.9
[M+HCOO]-	322.973601	169.9
[M+CH3COO]-	336.989251	196.5
[M+Na-2H]-	298.950066	155.0
[M]+	277.97485142	169.7
[M]-	277.97594858	169.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe