CID 318182

1-[1,1'-biphenyl]-4-yl-4,4,4-trifluoro-1,3-butanedione

Structural Information

Molecular Formula
C16H11F3O2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C16H11F3O2/c17-16(18,19)15(21)10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
ZLQXJKTXGNVKQB-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-phenylphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

292.0711 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07838 162.2
[M+Na]+ 315.06032 169.5
[M-H]- 291.06382 164.8
[M+NH4]+ 310.10492 177.0
[M+K]+ 331.03426 165.1
[M+H-H2O]+ 275.06836 152.2
[M+HCOO]- 337.06930 179.8
[M+CH3COO]- 351.08495 201.1
[M+Na-2H]- 313.04577 164.9
[M]+ 292.07055 158.6
[M]- 292.07165 158.6
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