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
2
Annotation Hits

1
References

1867
Patents

305.94788 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.955156 160.5
[M+Na]+ 328.937098 173.9
[M-H]- 304.940604 160.0
[M+NH4]+ 323.981703 179.4
[M+K]+ 344.911038 161.2
[M+H-H2O]+ 288.945140 156.5
[M+HCOO]- 350.946081 173.2
[M+CH3COO]- 364.961731 199.5
[M+Na-2H]- 326.922546 164.9
[M]+ 305.94733142 170.9
[M]- 305.94842858 170.9
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