CID 478762

Chembl42163

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CN=C(S3)C)C(=O)N
InChI
InChI=1S/C16H15N3O2S/c1-3-19-8-12(16(17)21)15(20)11-5-4-10(6-13(11)19)14-7-18-9(2)22-14/h4-8H,3H2,1-2H3,(H2,17,21)
InChIKey
XNPWFTKULFVXEN-UHFFFAOYSA-N
Compound name
1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

313.0885 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.095776 171.3
[M+Na]+ 336.077718 183.5
[M-H]- 312.081224 177.8
[M+NH4]+ 331.122323 187.0
[M+K]+ 352.051658 177.4
[M+H-H2O]+ 296.085760 163.8
[M+HCOO]- 358.086701 189.5
[M+CH3COO]- 372.102351 183.6
[M+Na-2H]- 334.063166 171.9
[M]+ 313.08795142 176.8
[M]- 313.08904858 176.8
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

No patent data available for this compound.