CID 3012859

Chembl187050

Structural Information

Molecular Formula
C20H18FN5O5
SMILES
CN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)C4=CC=CC=N4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C20H18FN5O5/c1-23-11-13(20(28)29)19(27)12-10-14(26(30)31)18(16(21)17(12)23)25-8-6-24(7-9-25)15-4-2-3-5-22-15/h2-5,10-11H,6-9H2,1H3,(H,28,29)
InChIKey
XDERXVKUOOCEPL-UHFFFAOYSA-N
Compound name
8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.1292 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13648 198.9
[M+Na]+ 450.11842 205.1
[M-H]- 426.12192 201.9
[M+NH4]+ 445.16302 201.8
[M+K]+ 466.09236 194.7
[M+H-H2O]+ 410.12646 189.9
[M+HCOO]- 472.12740 210.1
[M+CH3COO]- 486.14305 221.7
[M+Na-2H]- 448.10387 202.1
[M]+ 427.12865 194.1
[M]- 427.12975 194.1
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.