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

14
Patents

229.97426 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.981536 140.5
[M+Na]+ 252.963478 152.1
[M-H]- 228.966984 145.7
[M+NH4]+ 248.008083 162.2
[M+K]+ 268.937418 141.1
[M+H-H2O]+ 212.971520 140.1
[M+HCOO]- 274.972461 161.0
[M+CH3COO]- 288.988111 187.4
[M+Na-2H]- 250.948926 147.1
[M]+ 229.97371142 158.4
[M]- 229.97480858 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