CID 83383418

1252572-03-4

Structural Information

Molecular Formula
C9H8BrFO
SMILES
CC1=CC(=CC(=C1F)C(=O)C)Br
InChI
InChI=1S/C9H8BrFO/c1-5-3-7(10)4-8(6(2)12)9(5)11/h3-4H,1-2H3
InChIKey
BKBTZWXLKGFNMS-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-fluoro-3-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.97426 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98154 138.4
[M+Na]+ 252.96348 151.7
[M-H]- 228.96698 144.3
[M+NH4]+ 248.00808 160.7
[M+K]+ 268.93742 140.7
[M+H-H2O]+ 212.97152 138.4
[M+HCOO]- 274.97246 158.9
[M+CH3COO]- 288.98811 189.6
[M+Na-2H]- 250.94893 143.9
[M]+ 229.97371 157.0
[M]- 229.97481 157.0
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

No patent data available for this compound.