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]+ 349.068216 175.5
[M+Na]+ 371.050158 186.3
[M-H]- 347.053664 180.9
[M+NH4]+ 366.094763 188.5
[M+K]+ 387.024098 182.9
[M+H-H2O]+ 331.058200 165.0
[M+HCOO]- 393.059141 192.6
[M+CH3COO]- 407.074791 211.4
[M+Na-2H]- 369.035606 180.2
[M]+ 348.06039142 176.6
[M]- 348.06148858 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.