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]+ 314.09578 171.3
[M+Na]+ 336.07772 183.5
[M-H]- 312.08122 177.8
[M+NH4]+ 331.12232 187.0
[M+K]+ 352.05166 177.4
[M+H-H2O]+ 296.08576 163.8
[M+HCOO]- 358.08670 189.5
[M+CH3COO]- 372.10235 183.6
[M+Na-2H]- 334.06317 171.9
[M]+ 313.08795 176.8
[M]- 313.08905 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.