CID 10236309

1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol

Structural Information

Molecular Formula
C11H10F6O
SMILES
CCC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C11H10F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5,9,18H,2H2,1H3
InChIKey
MBQJJEHEDHLDBO-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

272.0636 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.070876 152.8
[M+Na]+ 295.052818 161.9
[M-H]- 271.056324 147.9
[M+NH4]+ 290.097423 168.7
[M+K]+ 311.026758 157.9
[M+H-H2O]+ 255.060860 143.0
[M+HCOO]- 317.061801 164.8
[M+CH3COO]- 331.077451 196.4
[M+Na-2H]- 293.038266 154.7
[M]+ 272.06305142 144.4
[M]- 272.06414858 144.4
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