CID 54209708

1-bromo-4-(pentafluoroethyl)benzene

Structural Information

Molecular Formula
C8H4BrF5
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(F)F)Br
InChI
InChI=1S/C8H4BrF5/c9-6-3-1-5(2-4-6)7(10,11)8(12,13)14/h1-4H
InChIKey
PVBVOTISXJPMFC-UHFFFAOYSA-N
Compound name
1-bromo-4-(1,1,2,2,2-pentafluoroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

273.94165 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.94893 151.9
[M+Na]+ 296.93087 164.9
[M-H]- 272.93437 152.6
[M+NH4]+ 291.97547 171.9
[M+K]+ 312.90481 152.8
[M+H-H2O]+ 256.93891 149.0
[M+HCOO]- 318.93985 166.1
[M+CH3COO]- 332.95550 193.6
[M+Na-2H]- 294.91632 158.3
[M]+ 273.94110 163.2
[M]- 273.94220 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