CID 13953669

3-bromo-1-(4-fluorophenyl)propan-1-one

Structural Information

Molecular Formula
C9H8BrFO
SMILES
C1=CC(=CC=C1C(=O)CCBr)F
InChI
InChI=1S/C9H8BrFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
InChIKey
HFSYJZRWNVAYIG-UHFFFAOYSA-N
Compound name
3-bromo-1-(4-fluorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

229.97426 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98154 140.5
[M+Na]+ 252.96348 152.1
[M-H]- 228.96698 145.7
[M+NH4]+ 248.00808 162.2
[M+K]+ 268.93742 141.1
[M+H-H2O]+ 212.97152 140.1
[M+HCOO]- 274.97246 161.0
[M+CH3COO]- 288.98811 187.4
[M+Na-2H]- 250.94893 147.1
[M]+ 229.97371 158.4
[M]- 229.97481 158.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe