CID 478758

Chembl41953

Structural Information

Molecular Formula
C16H15N3O3
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC(=NO3)C)C(=O)N
InChI
InChI=1S/C16H15N3O3/c1-3-19-8-12(16(17)21)15(20)11-5-4-10(7-13(11)19)14-6-9(2)18-22-14/h4-8H,3H2,1-2H3,(H2,17,21)
InChIKey
DSERBHIARCXYQV-UHFFFAOYSA-N
Compound name
1-ethyl-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

297.11133 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11861 168.3
[M+Na]+ 320.10055 180.1
[M-H]- 296.10405 175.3
[M+NH4]+ 315.14515 182.4
[M+K]+ 336.07449 176.3
[M+H-H2O]+ 280.10859 159.8
[M+HCOO]- 342.10953 190.6
[M+CH3COO]- 356.12518 206.8
[M+Na-2H]- 318.08600 171.8
[M]+ 297.11078 173.3
[M]- 297.11188 173.3
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