CID 84797216

1600511-63-4

Structural Information

Molecular Formula

C₈H₅BrF₂O

SMILES

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

InChI

InChI=1S/C8H5BrF2O/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,1H3

InChIKey

VOBVHTSZADQBLD-UHFFFAOYSA-N

Compound name

1-(5-bromo-2,3-difluorophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 233.94917 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]+	234.95645	137.9
[M+Na]+	256.93839	151.6
[M-H]-	232.94189	142.6
[M+NH4]+	251.98299	159.9
[M+K]+	272.91233	140.4
[M+H-H2O]+	216.94643	137.0
[M+HCOO]-	278.94737	157.6
[M+CH3COO]-	292.96302	189.3
[M+Na-2H]-	254.92384	143.1
[M]+	233.94862	154.9
[M]-	233.94972	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe