CID 9817

3-bromobenzotrifluoride

Structural Information

Molecular Formula
C7H4BrF3
SMILES
C1=CC(=CC(=C1)Br)C(F)(F)F
InChI
InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChIKey
NNMBNYHMJRJUBC-UHFFFAOYSA-N
Compound name
1-bromo-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2996
Patents

223.94485 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95213 147.3
[M+Na]+ 246.93407 149.5
[M+NH4]+ 241.97867 151.0
[M+K]+ 262.90801 148.6
[M-H]- 222.93757 144.3
[M+Na-2H]- 244.91952 149.6
[M]+ 223.94430 145.6
[M]- 223.94540 145.6
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