CID 461444

Pd 114111

Structural Information

Molecular Formula
C16H17FN2O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCSCC3)F)C(=O)O
InChI
InChI=1S/C16H17FN2O3S/c1-2-18-9-11(16(21)22)15(20)10-7-12(17)14(8-13(10)18)19-3-5-23-6-4-19/h7-9H,2-6H2,1H3,(H,21,22)
InChIKey
XMXSCUUDJMDYLC-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

336.0944 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10168 174.1
[M+Na]+ 359.08362 182.2
[M-H]- 335.08712 176.1
[M+NH4]+ 354.12822 186.0
[M+K]+ 375.05756 176.4
[M+H-H2O]+ 319.09166 164.9
[M+HCOO]- 381.09260 182.8
[M+CH3COO]- 395.10825 207.5
[M+Na-2H]- 357.06907 173.4
[M]+ 336.09385 173.1
[M]- 336.09495 173.1
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

patents stripe