CID 69723

2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-one

Structural Information

Molecular Formula
C8H4F4O
SMILES
C1=CC(=CC(=C1)F)C(=O)C(F)(F)F
InChI
InChI=1S/C8H4F4O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
InChIKey
NQSPTMFCJGKOQJ-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(3-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

233
Patents

192.01982 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.027096 131.5
[M+Na]+ 215.009038 141.1
[M-H]- 191.012544 130.5
[M+NH4]+ 210.053643 151.1
[M+K]+ 230.982978 138.5
[M+H-H2O]+ 175.017080 123.1
[M+HCOO]- 237.018021 150.0
[M+CH3COO]- 251.033671 182.3
[M+Na-2H]- 212.994486 136.7
[M]+ 192.01927142 126.2
[M]- 192.02036858 126.2
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