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

9
Patents

241.97426 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.981536 133.4
[M+Na]+ 264.963478 145.0
[M-H]- 240.966984 141.8
[M+NH4]+ 260.008083 149.0
[M+K]+ 280.937418 136.9
[M+H-H2O]+ 224.971520 128.5
[M+HCOO]- 286.972461 153.2
[M+CH3COO]- 300.988111 192.8
[M+Na-2H]- 262.948926 139.8
[M]+ 241.97371142 157.9
[M]- 241.97480858 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

patents stripe