CID 2910361

303095-18-3

Structural Information

Molecular Formula
C21H13F3N2O4
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CN(N=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H13F3N2O4/c1-12(27)29-15-7-8-16-17(9-15)30-20(21(22,23)24)18(19(16)28)13-10-25-26(11-13)14-5-3-2-4-6-14/h2-11H,1H3
InChIKey
KQAWLPNYFONEIJ-UHFFFAOYSA-N
Compound name
[4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.08273 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.090006 194.7
[M+Na]+ 437.071948 206.7
[M-H]- 413.075454 201.3
[M+NH4]+ 432.116553 203.7
[M+K]+ 453.045888 201.7
[M+H-H2O]+ 397.079990 182.3
[M+HCOO]- 459.080931 211.2
[M+CH3COO]- 473.096581 222.5
[M+Na-2H]- 435.057396 197.2
[M]+ 414.08218142 197.8
[M]- 414.08327858 197.8
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.