CID 594247

1-(2,3,6-trifluorophenyl)ethanone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

174.02925 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03653 127.0
[M+Na]+ 197.01847 137.9
[M-H]- 173.02197 127.8
[M+NH4]+ 192.06307 147.9
[M+K]+ 212.99241 135.4
[M+H-H2O]+ 157.02651 119.6
[M+HCOO]- 219.02745 148.2
[M+CH3COO]- 233.04310 182.0
[M+Na-2H]- 195.00392 130.9
[M]+ 174.02870 124.3
[M]- 174.02980 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