CID 12545127

321-75-5

Structural Information

Molecular Formula
C8H6BrFO
SMILES
C1=CC=C(C=C1)C(=O)C(F)Br
InChI
InChI=1S/C8H6BrFO/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
InChIKey
CBLLCYODFDSRQA-UHFFFAOYSA-N
Compound name
2-bromo-2-fluoro-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

215.9586 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.965876 137.2
[M+Na]+ 238.947818 148.0
[M-H]- 214.951324 142.2
[M+NH4]+ 233.992423 159.0
[M+K]+ 254.921758 137.6
[M+H-H2O]+ 198.955860 136.8
[M+HCOO]- 260.956801 157.0
[M+CH3COO]- 274.972451 184.4
[M+Na-2H]- 236.933266 143.7
[M]+ 215.95805142 153.7
[M]- 215.95914858 153.7
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