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

12
Patents

271.94598 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.953256 150.4
[M+Na]+ 294.935198 163.0
[M-H]- 270.938704 151.0
[M+NH4]+ 289.979803 169.9
[M+K]+ 310.909138 150.9
[M+H-H2O]+ 254.943240 148.0
[M+HCOO]- 316.944181 164.9
[M+CH3COO]- 330.959831 191.6
[M+Na-2H]- 292.920646 154.7
[M]+ 271.94543142 162.8
[M]- 271.94652858 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