CID 11063926

2,2,2-trifluoro-1-(4-nitrophenyl)ethanone

Structural Information

Molecular Formula
C8H4F3NO3
SMILES
C1=CC(=CC=C1C(=O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-1-3-6(4-2-5)12(14)15/h1-4H
InChIKey
WUCSOOFBCSHTCS-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

219.01433 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.02161 137.6
[M+Na]+ 242.00355 147.1
[M+NH4]+ 237.04815 142.7
[M+K]+ 257.97749 145.8
[M-H]- 218.00705 135.2
[M+Na-2H]- 239.98900 141.8
[M]+ 219.01378 137.8
[M]- 219.01488 137.8
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