CID 22240493

Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

Structural Information

Molecular Formula
C22H20IN3O4
SMILES
CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)I)C4=CC=C(C=C4)OC
InChI
InChI=1S/C22H20IN3O4/c1-3-30-22(28)19-18-12-13-25(15-6-4-14(23)5-7-15)21(27)20(18)26(24-19)16-8-10-17(29-2)11-9-16/h4-11H,3,12-13H2,1-2H3
InChIKey
DOONVRNBSUAOKN-UHFFFAOYSA-N
Compound name
ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

517.04987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.05715 198.6
[M+Na]+ 540.03909 199.5
[M-H]- 516.04259 198.0
[M+NH4]+ 535.08369 203.0
[M+K]+ 556.01303 200.3
[M+H-H2O]+ 500.04713 183.9
[M+HCOO]- 562.04807 209.9
[M+CH3COO]- 576.06372 230.8
[M+Na-2H]- 538.02454 186.7
[M]+ 517.04932 198.7
[M]- 517.05042 198.7
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

patents stripe