CID 15495878

1-(4-bromophenyl)-3,3,3-trifluoropropan-1-one

Structural Information

Molecular Formula
C9H6BrF3O
SMILES
C1=CC(=CC=C1C(=O)CC(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
InChIKey
ZIDCPZHLCKPYGO-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3,3,3-trifluoropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

literature stripe

Patent stripe

patents stripe