CID 54310924

4-bromo-2-fluoro-1-(2,2,2-trifluoroethyl)benzene

Structural Information

Molecular Formula
C8H5BrF4
SMILES
C1=CC(=C(C=C1Br)F)CC(F)(F)F
InChI
InChI=1S/C8H5BrF4/c9-6-2-1-5(7(10)3-6)4-8(11,12)13/h1-3H,4H2
InChIKey
ZGCXVFMUKWEDHC-UHFFFAOYSA-N
Compound name
4-bromo-2-fluoro-1-(2,2,2-trifluoroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

255.95108 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.958356 146.5
[M+Na]+ 278.940298 159.9
[M-H]- 254.943804 148.4
[M+NH4]+ 273.984903 167.5
[M+K]+ 294.914238 147.8
[M+H-H2O]+ 238.948340 144.2
[M+HCOO]- 300.949281 163.2
[M+CH3COO]- 314.964931 191.5
[M+Na-2H]- 276.925746 152.4
[M]+ 255.95053142 160.0
[M]- 255.95162858 160.0
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

patents stripe