CID 2910361

4-oxo-3-(1-phenyl-1h-pyrazol-4-yl)-2-(trifluoromethyl)-4h-chromen-7-yl acetate

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]+ 415.09001 194.7
[M+Na]+ 437.07195 206.7
[M-H]- 413.07545 201.3
[M+NH4]+ 432.11655 203.7
[M+K]+ 453.04589 201.7
[M+H-H2O]+ 397.07999 182.3
[M+HCOO]- 459.08093 211.2
[M+CH3COO]- 473.09658 222.5
[M+Na-2H]- 435.05740 197.2
[M]+ 414.08218 197.8
[M]- 414.08328 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.