CID 9991653

123942-11-0

Structural Information

Molecular Formula

C₈H₅BrF₂O

SMILES

CC(=O)C1=CC(=C(C=C1F)Br)F

InChI

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

InChIKey

JPTNTBSBJPCXGI-UHFFFAOYSA-N

Compound name

1-(4-bromo-2,5-difluorophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
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	144.4
[M+Na]+	256.93839	147.4
[M+NH4]+	251.98299	148.2
[M+K]+	272.91233	147.1
[M-H]-	232.94189	142.6
[M+Na-2H]-	254.92384	146.5
[M]+	233.94862	143.0
[M]-	233.94972	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe