CID 23233570

2402-72-4

Structural Information

Molecular Formula
C9H5BrF6O
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)Br
InChI
InChI=1S/C9H5BrF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H
InChIKey
PRQQUQLCNCIJTF-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

321.9428 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.95008 164.9
[M+Na]+ 344.93202 177.3
[M-H]- 320.93552 163.0
[M+NH4]+ 339.97662 182.2
[M+K]+ 360.90596 164.6
[M+H-H2O]+ 304.94006 161.2
[M+HCOO]- 366.94100 174.9
[M+CH3COO]- 380.95665 198.4
[M+Na-2H]- 342.91747 170.3
[M]+ 321.94225 173.9
[M]- 321.94335 173.9
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