CID 478686

Chembl41776

Structural Information

Molecular Formula
C22H17N3O2
SMILES
CC1=CC=C(C=C1)N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N
InChI
InChI=1S/C22H17N3O2/c1-14-2-5-17(6-3-14)25-13-19(22(23)27)21(26)18-7-4-16(12-20(18)25)15-8-10-24-11-9-15/h2-13H,1H3,(H2,23,27)
InChIKey
ZNHLXMCVTJOHPW-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

355.13208 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13936 186.7
[M+Na]+ 378.12130 196.0
[M-H]- 354.12480 194.8
[M+NH4]+ 373.16590 196.7
[M+K]+ 394.09524 188.8
[M+H-H2O]+ 338.12934 175.2
[M+HCOO]- 400.13028 206.4
[M+CH3COO]- 414.14593 196.7
[M+Na-2H]- 376.10675 190.7
[M]+ 355.13153 186.4
[M]- 355.13263 186.4
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