CID 6115271

3'-(trifluoromethyl)chalcone

Structural Information

Molecular Formula
C16H11F3O
SMILES
C1=CC=C(C=C1)/C=C/C(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
InChIKey
PBGSCTPDAVCTBJ-MDZDMXLPSA-N
Compound name
(E)-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

276.0762 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08348 159.3
[M+Na]+ 299.06542 167.1
[M-H]- 275.06892 162.0
[M+NH4]+ 294.11002 175.1
[M+K]+ 315.03936 161.6
[M+H-H2O]+ 259.07346 149.6
[M+HCOO]- 321.07440 177.8
[M+CH3COO]- 335.09005 197.6
[M+Na-2H]- 297.05087 163.2
[M]+ 276.07565 154.8
[M]- 276.07675 154.8
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