CID 485119

1-ethyl-6-fluoro-7-(4-methyl(1,3-thiazol-2-yl))-4-oxohydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H13FN2O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C3=NC(=CS3)C)F)C(=O)O
InChI
InChI=1S/C16H13FN2O3S/c1-3-19-6-11(16(21)22)14(20)10-4-12(17)9(5-13(10)19)15-18-8(2)7-23-15/h4-7H,3H2,1-2H3,(H,21,22)
InChIKey
OVARCMLRIHDBOS-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.06308 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07036 172.5
[M+Na]+ 355.05230 185.7
[M-H]- 331.05580 177.1
[M+NH4]+ 350.09690 187.4
[M+K]+ 371.02624 179.4
[M+H-H2O]+ 315.06034 164.7
[M+HCOO]- 377.06128 187.9
[M+CH3COO]- 391.07693 207.2
[M+Na-2H]- 353.03775 171.9
[M]+ 332.06253 178.7
[M]- 332.06363 178.7
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.