CID 134625568

1261437-75-5

Structural Information

Molecular Formula
C13H5BrF6
SMILES
C1=C(C=C(C=C1C2=C(C(=C(C(=C2F)F)F)F)F)F)CBr
InChI
InChI=1S/C13H5BrF6/c14-4-5-1-6(3-7(15)2-5)8-9(16)11(18)13(20)12(19)10(8)17/h1-3H,4H2
InChIKey
HFZYIOREAXSEFQ-UHFFFAOYSA-N
Compound name
1-[3-(bromomethyl)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.94788 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.95516 169.9
[M+Na]+ 376.93710 186.0
[M-H]- 352.94060 173.1
[M+NH4]+ 371.98170 187.5
[M+K]+ 392.91104 171.5
[M+H-H2O]+ 336.94514 164.4
[M+HCOO]- 398.94608 185.5
[M+CH3COO]- 412.96173 212.2
[M+Na-2H]- 374.92255 170.0
[M]+ 353.94733 182.7
[M]- 353.94843 182.7
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.