CID 3069218

Brn 5630063

Structural Information

Molecular Formula
C16H18F2N4O3
SMILES
CNC1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)CCF)C(=O)O)F
InChI
InChI=1S/C16H18F2N4O3/c1-19-9-2-4-21(7-9)15-12(18)6-10-13(23)11(16(24)25)8-22(5-3-17)14(10)20-15/h6,8-9,19H,2-5,7H2,1H3,(H,24,25)
InChIKey
NCZWVCWMZQQRTL-UHFFFAOYSA-N
Compound name
6-fluoro-1-(2-fluoroethyl)-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

352.1347 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14198 180.0
[M+Na]+ 375.12392 189.0
[M-H]- 351.12742 180.5
[M+NH4]+ 370.16852 191.1
[M+K]+ 391.09786 183.3
[M+H-H2O]+ 335.13196 169.3
[M+HCOO]- 397.13290 194.6
[M+CH3COO]- 411.14855 215.3
[M+Na-2H]- 373.10937 179.0
[M]+ 352.13415 178.1
[M]- 352.13525 178.1
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