CID 123062

4-(trifluoromethyl)benzyl bromide

Structural Information

Molecular Formula
C8H6BrF3
SMILES
C1=CC(=CC=C1CBr)C(F)(F)F
InChI
InChI=1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
InChIKey
IKSNDOVDVVPSMA-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5194
Patents

237.9605 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.967776 143.1
[M+Na]+ 260.949718 155.6
[M-H]- 236.953224 146.0
[M+NH4]+ 255.994323 164.6
[M+K]+ 276.923658 144.0
[M+H-H2O]+ 220.957760 141.6
[M+HCOO]- 282.958701 160.8
[M+CH3COO]- 296.974351 187.8
[M+Na-2H]- 258.935166 150.4
[M]+ 237.95995142 157.5
[M]- 237.96104858 157.5
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