CID 746435

4-oxo-3-phenyl-2-(trifluoromethyl)-4h-chromen-7-yl acetate

Structural Information

Molecular Formula
C18H11F3O4
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C18H11F3O4/c1-10(22)24-12-7-8-13-14(9-12)25-17(18(19,20)21)15(16(13)23)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
WOEWZUVYAGJQOT-UHFFFAOYSA-N
Compound name
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

348.06094 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06822 175.5
[M+Na]+ 371.05016 186.3
[M-H]- 347.05366 180.9
[M+NH4]+ 366.09476 188.5
[M+K]+ 387.02410 182.9
[M+H-H2O]+ 331.05820 165.0
[M+HCOO]- 393.05914 192.6
[M+CH3COO]- 407.07479 211.4
[M+Na-2H]- 369.03561 180.2
[M]+ 348.06039 176.6
[M]- 348.06149 176.6
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

No patent data available for this compound.