CID 15001607

3,3,3-trifluoro-1-phenylpropan-1-ol

Structural Information

Molecular Formula
C9H9F3O
SMILES
C1=CC=C(C=C1)C(CC(F)(F)F)O
InChI
InChI=1S/C9H9F3O/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKey
FGQDXXGWOGKGBU-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

190.06055 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.067826 136.1
[M+Na]+ 213.049768 143.5
[M-H]- 189.053274 134.4
[M+NH4]+ 208.094373 154.9
[M+K]+ 229.023708 140.7
[M+H-H2O]+ 173.057810 128.5
[M+HCOO]- 235.058751 153.6
[M+CH3COO]- 249.074401 179.5
[M+Na-2H]- 211.035216 141.4
[M]+ 190.06000142 130.8
[M]- 190.06109858 130.8
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