CID 50990574

1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethan-1-ol

Structural Information

Molecular Formula
C8H5BrF4O
SMILES
C1=CC(=C(C=C1Br)C(C(F)(F)F)O)F
InChI
InChI=1S/C8H5BrF4O/c9-4-1-2-6(10)5(3-4)7(14)8(11,12)13/h1-3,7,14H
InChIKey
FRYOXCMTJUDLMZ-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

271.94598 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.95326 150.4
[M+Na]+ 294.93520 163.0
[M-H]- 270.93870 151.0
[M+NH4]+ 289.97980 169.9
[M+K]+ 310.90914 150.9
[M+H-H2O]+ 254.94324 148.0
[M+HCOO]- 316.94418 164.9
[M+CH3COO]- 330.95983 191.6
[M+Na-2H]- 292.92065 154.7
[M]+ 271.94543 162.8
[M]- 271.94653 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe