CID 102306650

1-(3-bromophenyl)-3,3,3-trifluoropropan-1-one

Structural Information

Molecular Formula
C9H6BrF3O
SMILES
C1=CC(=CC(=C1)Br)C(=O)CC(F)(F)F
InChI
InChI=1S/C9H6BrF3O/c10-7-3-1-2-6(4-7)8(14)5-9(11,12)13/h1-4H,5H2
InChIKey
BSFRMTVEIUQYPC-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3,3,3-trifluoropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

265.9554 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.96268 149.4
[M+Na]+ 288.94462 161.4
[M-H]- 264.94812 152.1
[M+NH4]+ 283.98922 169.6
[M+K]+ 304.91856 149.8
[M+H-H2O]+ 248.95266 147.5
[M+HCOO]- 310.95360 166.2
[M+CH3COO]- 324.96925 192.3
[M+Na-2H]- 286.93007 155.0
[M]+ 265.95485 164.2
[M]- 265.95595 164.2
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