CID 96749

2-bromo-1-(4-fluorophenyl)ethan-1-one

Structural Information

Molecular Formula
C8H6BrFO
SMILES
C1=CC(=CC=C1C(=O)CBr)F
InChI
InChI=1S/C8H6BrFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey
ZJFWCELATJMDNO-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2687
Patents

215.9586 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96588 135.8
[M+Na]+ 238.94782 147.7
[M-H]- 214.95132 141.1
[M+NH4]+ 233.99242 158.0
[M+K]+ 254.92176 137.0
[M+H-H2O]+ 198.95586 135.6
[M+HCOO]- 260.95680 156.6
[M+CH3COO]- 274.97245 184.6
[M+Na-2H]- 236.93327 142.9
[M]+ 215.95805 153.3
[M]- 215.95915 153.3
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