CID 22831914

304445-49-6

Structural Information

Molecular Formula
C8H6BrFO
SMILES
CC(=O)C1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C8H6BrFO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
InChIKey
VCTWSAITPPCBHI-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

319
Patents

215.9586 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96588 134.8
[M+Na]+ 238.94782 147.6
[M-H]- 214.95132 140.5
[M+NH4]+ 233.99242 157.3
[M+K]+ 254.92176 136.8
[M+H-H2O]+ 198.95586 134.7
[M+HCOO]- 260.95680 155.6
[M+CH3COO]- 274.97245 185.6
[M+Na-2H]- 236.93327 141.3
[M]+ 215.95805 152.6
[M]- 215.95915 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe