CID 136296

454-91-1

Structural Information

Molecular Formula
C9H9F3O
SMILES
CC(C1=CC(=CC=C1)C(F)(F)F)O
InChI
InChI=1S/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3
InChIKey
YNVXCOKNHXMBQC-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

421
Patents

190.06055 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.067826 135.4
[M+Na]+ 213.049768 143.8
[M-H]- 189.053274 134.2
[M+NH4]+ 208.094373 154.6
[M+K]+ 229.023708 141.1
[M+H-H2O]+ 173.057810 128.1
[M+HCOO]- 235.058751 153.0
[M+CH3COO]- 249.074401 180.7
[M+Na-2H]- 211.035216 140.1
[M]+ 190.06000142 130.5
[M]- 190.06109858 130.5
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