CID 478687

Chembl290964

Structural Information

Molecular Formula
C22H17N3O3
SMILES
COC1=CC=C(C=C1)N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N
InChI
InChI=1S/C22H17N3O3/c1-28-17-5-3-16(4-6-17)25-13-19(22(23)27)21(26)18-7-2-15(12-20(18)25)14-8-10-24-11-9-14/h2-13H,1H3,(H2,23,27)
InChIKey
HBSIJNWTBZUTKM-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

371.12698 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13426 189.6
[M+Na]+ 394.11620 198.6
[M-H]- 370.11970 197.6
[M+NH4]+ 389.16080 198.8
[M+K]+ 410.09014 192.2
[M+H-H2O]+ 354.12424 177.8
[M+HCOO]- 416.12518 209.4
[M+CH3COO]- 430.14083 199.3
[M+Na-2H]- 392.10165 193.7
[M]+ 371.12643 190.6
[M]- 371.12753 190.6
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