CID 479010

1-cyclopropyl-7-(2-ethylsulfanylethylamino)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H19FN2O3S
SMILES
CCSCCNC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C3CC3)F
InChI
InChI=1S/C17H19FN2O3S/c1-2-24-6-5-19-14-8-15-11(7-13(14)18)16(21)12(17(22)23)9-20(15)10-3-4-10/h7-10,19H,2-6H2,1H3,(H,22,23)
InChIKey
UNLDLGMZLFCPBO-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2-ethylsulfanylethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.11005 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11733 173.3
[M+Na]+ 373.09927 183.0
[M-H]- 349.10277 177.5
[M+NH4]+ 368.14387 181.5
[M+K]+ 389.07321 175.6
[M+H-H2O]+ 333.10731 164.9
[M+HCOO]- 395.10825 187.4
[M+CH3COO]- 409.12390 216.1
[M+Na-2H]- 371.08472 173.8
[M]+ 350.10950 179.1
[M]- 350.11060 179.1
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

No patent data available for this compound.