CID 1332981

7,8-dimethoxy-3-(1-phenyl-1h-pyrazol-4-yl)-2-(trifluoromethyl)-4h-chromen-4-one

Structural Information

Molecular Formula
C21H15F3N2O4
SMILES
COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CN(N=C3)C4=CC=CC=C4)OC
InChI
InChI=1S/C21H15F3N2O4/c1-28-15-9-8-14-17(27)16(20(21(22,23)24)30-18(14)19(15)29-2)12-10-25-26(11-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKey
WALKQMJZIZFXGD-UHFFFAOYSA-N
Compound name
7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10568 196.6
[M+Na]+ 439.08762 209.5
[M-H]- 415.09112 203.4
[M+NH4]+ 434.13222 206.0
[M+K]+ 455.06156 204.5
[M+H-H2O]+ 399.09566 184.1
[M+HCOO]- 461.09660 213.9
[M+CH3COO]- 475.11225 224.1
[M+Na-2H]- 437.07307 199.4
[M]+ 416.09785 201.5
[M]- 416.09895 201.5
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.