CID 457909

7-(2-aminothiazol-4-yl)-1-ethyl-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CSC(=N3)N)C(=O)O
InChI
InChI=1S/C15H13N3O3S/c1-2-18-6-10(14(20)21)13(19)9-4-3-8(5-12(9)18)11-7-22-15(16)17-11/h3-7H,2H2,1H3,(H2,16,17)(H,20,21)
InChIKey
ZSARWQIPOGDNNP-UHFFFAOYSA-N
Compound name
7-(2-amino-1,3-thiazol-4-yl)-1-ethyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06775 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 169.9
[M+Na]+ 338.05697 181.8
[M-H]- 314.06047 175.1
[M+NH4]+ 333.10157 184.6
[M+K]+ 354.03091 175.7
[M+H-H2O]+ 298.06501 162.7
[M+HCOO]- 360.06595 187.1
[M+CH3COO]- 374.08160 181.8
[M+Na-2H]- 336.04242 170.9
[M]+ 315.06720 174.6
[M]- 315.06830 174.6
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.