CID 122573

3,5-bis(trifluoromethyl)benzyl bromide

Structural Information

Molecular Formula
C9H5BrF6
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CBr
InChI
InChI=1S/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
InChIKey
ATLQGZVLWOURFU-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1863
Patents

305.94788 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.95516 178.6
[M+Na]+ 328.93710 178.5
[M+NH4]+ 323.98170 179.2
[M+K]+ 344.91104 177.2
[M-H]- 304.94060 172.5
[M+Na-2H]- 326.92255 177.2
[M]+ 305.94733 175.9
[M]- 305.94843 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe