CID 133057817

2244085-78-5

Structural Information

Molecular Formula
C9H4BrF3
SMILES
C#CC1=C(C=C(C=C1)Br)C(F)(F)F
InChI
InChI=1S/C9H4BrF3/c1-2-6-3-4-7(10)5-8(6)9(11,12)13/h1,3-5H
InChIKey
XBSKTSNKBDXRQM-UHFFFAOYSA-N
Compound name
4-bromo-1-ethynyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.94485 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95213 141.0
[M+Na]+ 270.93407 156.0
[M-H]- 246.93757 141.7
[M+NH4]+ 265.97867 159.9
[M+K]+ 286.90801 143.2
[M+H-H2O]+ 230.94211 133.7
[M+HCOO]- 292.94305 155.8
[M+CH3COO]- 306.95870 197.2
[M+Na-2H]- 268.91952 146.4
[M]+ 247.94430 148.9
[M]- 247.94540 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.