CID 67057676

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

Structural Information

Molecular Formula
C10H8BrFO
SMILES
C1C(CC1=O)C2=CC(=C(C=C2)Br)F
InChI
InChI=1S/C10H8BrFO/c11-9-2-1-6(5-10(9)12)7-3-8(13)4-7/h1-2,5,7H,3-4H2
InChIKey
LCNQMBKRUBDVCE-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-fluorophenyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

241.97426 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.98154 133.4
[M+Na]+ 264.96348 145.0
[M-H]- 240.96698 141.8
[M+NH4]+ 260.00808 149.0
[M+K]+ 280.93742 136.9
[M+H-H2O]+ 224.97152 128.5
[M+HCOO]- 286.97246 153.2
[M+CH3COO]- 300.98811 192.8
[M+Na-2H]- 262.94893 139.8
[M]+ 241.97371 157.9
[M]- 241.97481 157.9
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.