CID 13119840

4'-(trifluoroacetyl)acetophenone

Structural Information

Molecular Formula
C10H7F3O2
SMILES
CC(=O)C1=CC=C(C=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C10H7F3O2/c1-6(14)7-2-4-8(5-3-7)9(15)10(11,12)13/h2-5H,1H3
InChIKey
FCHCYEDIAATYDX-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

216.03981 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.047086 139.4
[M+Na]+ 239.029028 148.1
[M-H]- 215.032534 139.6
[M+NH4]+ 234.073633 158.0
[M+K]+ 255.002968 145.9
[M+H-H2O]+ 199.037070 131.7
[M+HCOO]- 261.038011 157.8
[M+CH3COO]- 275.053661 187.3
[M+Na-2H]- 237.014476 143.1
[M]+ 216.03926142 136.2
[M]- 216.04035858 136.2
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