CID 2776906

1-(2,4,6-trifluorophenyl)ethan-1-one

Structural Information

Molecular Formula
C8H5F3O
SMILES
CC(=O)C1=C(C=C(C=C1F)F)F
InChI
InChI=1S/C8H5F3O/c1-4(12)8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
InChIKey
FFJSZHCBWFPSJI-UHFFFAOYSA-N
Compound name
1-(2,4,6-trifluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

174.02925 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.036526 127.0
[M+Na]+ 197.018468 137.9
[M-H]- 173.021974 127.8
[M+NH4]+ 192.063073 147.9
[M+K]+ 212.992408 135.4
[M+H-H2O]+ 157.026510 119.6
[M+HCOO]- 219.027451 148.2
[M+CH3COO]- 233.043101 182.0
[M+Na-2H]- 195.003916 130.9
[M]+ 174.02870142 124.3
[M]- 174.02979858 124.3
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