CID 25197542

Chembl463040

Structural Information

Molecular Formula
C20H16FN3O5S
SMILES
C1CSCCN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)[N+](=O)[O-]
InChI
InChI=1S/C20H16FN3O5S/c21-12-1-3-13(4-2-12)23-11-15(20(26)27)19(25)14-9-18(24(28)29)17(10-16(14)23)22-5-7-30-8-6-22/h1-4,9-11H,5-8H2,(H,26,27)
InChIKey
LPLIYUWFTOSOEA-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-6-nitro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.07947 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08675 193.7
[M+Na]+ 452.06869 198.8
[M-H]- 428.07219 198.5
[M+NH4]+ 447.11329 199.6
[M+K]+ 468.04263 188.4
[M+H-H2O]+ 412.07673 186.7
[M+HCOO]- 474.07767 203.0
[M+CH3COO]- 488.09332 218.3
[M+Na-2H]- 450.05414 195.9
[M]+ 429.07892 189.7
[M]- 429.08002 189.7
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.