CID 11065204

4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione

Structural Information

Molecular Formula
C10H6F3NO4
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
InChIKey
CDSAMNVLRSHLPN-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

35
Patents

261.0249 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03218 147.3
[M+Na]+ 284.01412 154.6
[M-H]- 260.01762 147.3
[M+NH4]+ 279.05872 162.9
[M+K]+ 299.98806 148.7
[M+H-H2O]+ 244.02216 143.7
[M+HCOO]- 306.02310 166.9
[M+CH3COO]- 320.03875 188.1
[M+Na-2H]- 281.99957 152.5
[M]+ 261.02435 142.9
[M]- 261.02545 142.9
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