CID 85662584

2,2,3,3,4,4,4-heptafluoro-1-(4-nitrophenyl)butan-1-one

Structural Information

Molecular Formula
C10H4F7NO3
SMILES
C1=CC(=CC=C1C(=O)C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C10H4F7NO3/c11-8(12,9(13,14)10(15,16)17)7(19)5-1-3-6(4-2-5)18(20)21/h1-4H
InChIKey
ZRKXYIFJBYTAAB-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluoro-1-(4-nitrophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

319.00793 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01521 153.5
[M+Na]+ 341.99715 162.0
[M-H]- 318.00065 148.9
[M+NH4]+ 337.04175 166.8
[M+K]+ 357.97109 155.1
[M+H-H2O]+ 302.00519 147.4
[M+HCOO]- 364.00613 166.4
[M+CH3COO]- 378.02178 198.7
[M+Na-2H]- 339.98260 160.3
[M]+ 319.00738 142.8
[M]- 319.00848 142.8
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

No patent data available for this compound.