CID 2776905

1-(2,3,5-trifluorophenyl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
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

No literature data available for this compound.

Patent stripe

patents stripe