CID 12077144

1610-04-4

Structural Information

Molecular Formula

C₈H₅BrF₂O

SMILES

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

InChI

InChI=1S/C8H5BrF2O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H

InChIKey

QRVPSDIABPAOTN-UHFFFAOYSA-N

Compound name

2-bromo-2,2-difluoro-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 233.94917 Da
Monoisotopic Mass: 2.6
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	141.2
[M+Na]+	256.93839	152.7
[M-H]-	232.94189	145.1
[M+NH4]+	251.98299	162.4
[M+K]+	272.91233	141.8
[M+H-H2O]+	216.94643	140.4
[M+HCOO]-	278.94737	159.5
[M+CH3COO]-	292.96302	186.4
[M+Na-2H]-	254.92384	148.8
[M]+	233.94862	156.7
[M]-	233.94972	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe