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

14
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 136.5
[M+Na]+ 242.00355 144.8
[M-H]- 218.00705 136.8
[M+NH4]+ 237.04815 154.1
[M+K]+ 257.97749 138.9
[M+H-H2O]+ 202.01159 133.3
[M+HCOO]- 264.01253 157.4
[M+CH3COO]- 278.02818 180.3
[M+Na-2H]- 239.98900 143.7
[M]+ 219.01378 131.4
[M]- 219.01488 131.4
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