CID 2781456

22102-10-9

Structural Information

Molecular Formula
C10H9F3O2
SMILES
COC1=CC=C(C=C1)CC(=O)C(F)(F)F
InChI
InChI=1S/C10H9F3O2/c1-15-8-4-2-7(3-5-8)6-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKey
YLMHLXFFVYFSNR-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

218.05547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 141.6
[M+Na]+ 241.044688 150.2
[M-H]- 217.048194 141.6
[M+NH4]+ 236.089293 160.2
[M+K]+ 257.018628 148.1
[M+H-H2O]+ 201.052730 133.6
[M+HCOO]- 263.053671 160.7
[M+CH3COO]- 277.069321 187.4
[M+Na-2H]- 239.030136 146.3
[M]+ 218.05492142 139.6
[M]- 218.05601858 139.6
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