CID 488356

Chembl348236

Structural Information

Molecular Formula
C20H17F3N4O3
SMILES
CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CCNCC3)C4=C(C=C(C=C4)F)F)C(=O)O
InChI
InChI=1S/C20H17F3N4O3/c1-10-15-17(28)12(20(29)30)9-27(14-3-2-11(21)8-13(14)22)18(15)25-19(16(10)23)26-6-4-24-5-7-26/h2-3,8-9,24H,4-7H2,1H3,(H,29,30)
InChIKey
NXOJOAXALLLORA-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.12527 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13255 202.1
[M+Na]+ 441.11449 211.9
[M-H]- 417.11799 201.5
[M+NH4]+ 436.15909 206.3
[M+K]+ 457.08843 202.9
[M+H-H2O]+ 401.12253 187.7
[M+HCOO]- 463.12347 208.8
[M+CH3COO]- 477.13912 208.1
[M+Na-2H]- 439.09994 199.5
[M]+ 418.12472 195.8
[M]- 418.12582 195.8
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.