CID 1299690

618879-90-6

Structural Information

Molecular Formula
C23H17F3N2O6
SMILES
CCOC(=O)COC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CN(N=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H17F3N2O6/c1-2-31-19(29)13-32-15-8-9-17-18(10-15)34-22(23(24,25)26)21(20(17)30)33-16-11-27-28(12-16)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKey
BSCMBVGUVPHMCN-UHFFFAOYSA-N
Compound name
ethyl 2-[4-oxo-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.10388 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.11116 208.8
[M+Na]+ 497.09310 219.1
[M-H]- 473.09660 215.0
[M+NH4]+ 492.13770 215.0
[M+K]+ 513.06704 215.4
[M+H-H2O]+ 457.10114 195.6
[M+HCOO]- 519.10208 224.8
[M+CH3COO]- 533.11773 232.5
[M+Na-2H]- 495.07855 210.8
[M]+ 474.10333 215.2
[M]- 474.10443 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.