CID 461408

Pd115311

Structural Information

Molecular Formula
C16H16F2N2O4S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCS(=O)CC3)F)C(=O)O
InChI
InChI=1S/C16H16F2N2O4S/c1-2-19-8-10(16(22)23)15(21)9-7-11(17)14(12(18)13(9)19)20-3-5-25(24)6-4-20/h7-8H,2-6H2,1H3,(H,22,23)
InChIKey
SUVNNPSGSOXWOF-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-4-oxo-7-(1-oxo-1,4-thiazinan-4-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

370.0799 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08718 179.7
[M+Na]+ 393.06912 189.4
[M-H]- 369.07262 181.0
[M+NH4]+ 388.11372 190.4
[M+K]+ 409.04306 183.3
[M+H-H2O]+ 353.07716 169.9
[M+HCOO]- 415.07810 187.5
[M+CH3COO]- 429.09375 214.5
[M+Na-2H]- 391.05457 177.3
[M]+ 370.07935 179.3
[M]- 370.08045 179.3
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.