CID 11219024

1-(4-bromophenyl)-2,2,2-trifluoroethanol

Structural Information

Molecular Formula
C8H6BrF3O
SMILES
C1=CC(=CC=C1C(C(F)(F)F)O)Br
InChI
InChI=1S/C8H6BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7,13H
InChIKey
PHWPRSZULISLMK-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

288
Patents

253.95541 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.962686 147.1
[M+Na]+ 276.944628 158.8
[M-H]- 252.948134 148.7
[M+NH4]+ 271.989233 167.2
[M+K]+ 292.918568 147.1
[M+H-H2O]+ 236.952670 145.6
[M+HCOO]- 298.953611 162.7
[M+CH3COO]- 312.969261 187.8
[M+Na-2H]- 274.930076 152.7
[M]+ 253.95486142 160.5
[M]- 253.95595858 160.5
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