CID 485120

7-(4,5-dimethyl(1,3-thiazol-2-yl))-1-ethyl-6-fluoro-4-oxohydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H15FN2O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C3=NC(=C(S3)C)C)F)C(=O)O
InChI
InChI=1S/C17H15FN2O3S/c1-4-20-7-12(17(22)23)15(21)11-5-13(18)10(6-14(11)20)16-19-8(2)9(3)24-16/h5-7H,4H2,1-3H3,(H,22,23)
InChIKey
KGGIJCGEWKSADY-UHFFFAOYSA-N
Compound name
7-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.07874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08602 176.9
[M+Na]+ 369.06796 190.4
[M-H]- 345.07146 181.6
[M+NH4]+ 364.11256 191.4
[M+K]+ 385.04190 184.0
[M+H-H2O]+ 329.07600 169.1
[M+HCOO]- 391.07694 191.8
[M+CH3COO]- 405.09259 211.4
[M+Na-2H]- 367.05341 175.1
[M]+ 346.07819 183.7
[M]- 346.07929 183.7
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.