CID 127263776

7119-08-6

Structural Information

Molecular Formula
C9H4BrF3
SMILES
C1=CC(=CC(=C1)Br)C#CC(F)(F)F
InChI
InChI=1S/C9H4BrF3/c10-8-3-1-2-7(6-8)4-5-9(11,12)13/h1-3,6H
InChIKey
KRVBEDRXHHEUCC-UHFFFAOYSA-N
Compound name
1-bromo-3-(3,3,3-trifluoroprop-1-ynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.94485 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95213 142.0
[M+Na]+ 270.93407 156.5
[M-H]- 246.93757 142.4
[M+NH4]+ 265.97867 160.8
[M+K]+ 286.90801 143.6
[M+H-H2O]+ 230.94211 134.6
[M+HCOO]- 292.94305 156.9
[M+CH3COO]- 306.95870 195.7
[M+Na-2H]- 268.91952 148.0
[M]+ 247.94430 149.6
[M]- 247.94540 149.6
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

No patent data available for this compound.