CID 478977

7-(2-aminoethylsulfanyl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H13F3N2O3S
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)SCCN)F)C(=O)O
InChI
InChI=1S/C18H13F3N2O3S/c19-9-1-2-14(12(20)5-9)23-8-11(18(25)26)17(24)10-6-13(21)16(7-15(10)23)27-4-3-22/h1-2,5-8H,3-4,22H2,(H,25,26)
InChIKey
OLWWQGFXKBSDMA-UHFFFAOYSA-N
Compound name
7-(2-aminoethylsulfanyl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.0599 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06718 185.8
[M+Na]+ 417.04912 196.7
[M-H]- 393.05262 187.2
[M+NH4]+ 412.09372 196.5
[M+K]+ 433.02306 188.9
[M+H-H2O]+ 377.05716 174.8
[M+HCOO]- 439.05810 197.4
[M+CH3COO]- 453.07375 222.2
[M+Na-2H]- 415.03457 184.0
[M]+ 394.05935 186.2
[M]- 394.06045 186.2
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.