CID 123057

395-44-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2234
Patents

237.9605 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.96778 151.5
[M+Na]+ 260.94972 153.5
[M+NH4]+ 255.99432 155.1
[M+K]+ 276.92366 152.5
[M-H]- 236.95322 148.5
[M+Na-2H]- 258.93517 153.6
[M]+ 237.95995 149.8
[M]- 237.96105 149.8
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