CID 14647442

3'-bromo-2,2,2-trifluoroacetophenone

Structural Information

Molecular Formula
C8H4BrF3O
SMILES
C1=CC(=CC(=C1)Br)C(=O)C(F)(F)F
InChI
InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
InChIKey
JOKNUXPHMQZTQB-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

251.93976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94704 144.5
[M+Na]+ 274.92898 157.0
[M-H]- 250.93248 147.5
[M+NH4]+ 269.97358 165.3
[M+K]+ 290.90292 145.7
[M+H-H2O]+ 234.93702 142.9
[M+HCOO]- 296.93796 161.8
[M+CH3COO]- 310.95361 189.5
[M+Na-2H]- 272.91443 150.8
[M]+ 251.93921 159.1
[M]- 251.94031 159.1
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