CID 49766772

Chembl4640383

Structural Information

Molecular Formula
C22H22FN3O4S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)C4=CC=CS4)F)C(=O)O
InChI
InChI=1S/C22H22FN3O4S/c1-2-25-12-15(22(29)30)21(28)14-10-16(23)18(11-17(14)25)26-7-5-24(6-8-26)13-19(27)20-4-3-9-31-20/h3-4,9-12H,2,5-8,13H2,1H3,(H,29,30)
InChIKey
BUZVWYKRTRZIEQ-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-[4-(2-oxo-2-thiophen-2-ylethyl)piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

443.1315 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13878 202.8
[M+Na]+ 466.12072 211.0
[M-H]- 442.12422 207.4
[M+NH4]+ 461.16532 210.4
[M+K]+ 482.09466 204.2
[M+H-H2O]+ 426.12876 192.7
[M+HCOO]- 488.12970 211.3
[M+CH3COO]- 502.14535 210.4
[M+Na-2H]- 464.10617 198.2
[M]+ 443.13095 204.8
[M]- 443.13205 204.8
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.