CID 54400564

1-bromo-3-(pentafluoroethyl)benzene

Structural Information

Molecular Formula
C8H4BrF5
SMILES
C1=CC(=CC(=C1)Br)C(C(F)(F)F)(F)F
InChI
InChI=1S/C8H4BrF5/c9-6-3-1-2-5(4-6)7(10,11)8(12,13)14/h1-4H
InChIKey
VNDBRXJSZAABBZ-UHFFFAOYSA-N
Compound name
1-bromo-3-(1,1,2,2,2-pentafluoroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

273.94165 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.948926 151.9
[M+Na]+ 296.930868 164.9
[M-H]- 272.934374 152.6
[M+NH4]+ 291.975473 171.9
[M+K]+ 312.904808 152.8
[M+H-H2O]+ 256.938910 149.0
[M+HCOO]- 318.939851 166.1
[M+CH3COO]- 332.955501 193.6
[M+Na-2H]- 294.916316 158.3
[M]+ 273.94110142 163.2
[M]- 273.94219858 163.2
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