CID 73896

1,3-bis(4-fluorophenyl)propane-1,3-dione

Structural Information

Molecular Formula
C15H10F2O2
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C2=CC=C(C=C2)F)F
InChI
InChI=1S/C15H10F2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
InChIKey
MMDLTXGEZNHAOV-UHFFFAOYSA-N
Compound name
1,3-bis(4-fluorophenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

65
Patents

260.06488 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.072156 154.2
[M+Na]+ 283.054098 162.3
[M-H]- 259.057604 158.5
[M+NH4]+ 278.098703 170.5
[M+K]+ 299.028038 158.1
[M+H-H2O]+ 243.062140 145.1
[M+HCOO]- 305.063081 174.9
[M+CH3COO]- 319.078731 196.8
[M+Na-2H]- 281.039546 156.6
[M]+ 260.06433142 152.4
[M]- 260.06542858 152.4
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