CID 67872

4-bromobenzotrifluoride

Structural Information

Molecular Formula
C7H4BrF3
SMILES
C1=CC(=CC=C1C(F)(F)F)Br
InChI
InChI=1S/C7H4BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey
XLQSXGGDTHANLN-UHFFFAOYSA-N
Compound name
1-bromo-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5730
Patents

223.94485 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95213 138.3
[M+Na]+ 246.93407 151.2
[M-H]- 222.93757 141.4
[M+NH4]+ 241.97867 160.3
[M+K]+ 262.90801 139.9
[M+H-H2O]+ 206.94211 137.0
[M+HCOO]- 268.94305 156.4
[M+CH3COO]- 282.95870 185.0
[M+Na-2H]- 244.91952 146.2
[M]+ 223.94430 152.4
[M]- 223.94540 152.4
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