CID 465573

Pd161318

Structural Information

Molecular Formula
C21H18F3N3O4
SMILES
COC1=C2C(=CC(=C1N3CCNCC3)F)C(=O)C(=CN2C4=C(C=C(C=C4)F)F)C(=O)O
InChI
InChI=1S/C21H18F3N3O4/c1-31-20-17-12(9-15(24)18(20)26-6-4-25-5-7-26)19(28)13(21(29)30)10-27(17)16-3-2-11(22)8-14(16)23/h2-3,8-10,25H,4-7H2,1H3,(H,29,30)
InChIKey
IMLGJAKOVVNZSV-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

433.12494 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13222 203.4
[M+Na]+ 456.11416 212.5
[M-H]- 432.11766 204.0
[M+NH4]+ 451.15876 208.3
[M+K]+ 472.08810 204.7
[M+H-H2O]+ 416.12220 189.4
[M+HCOO]- 478.12314 211.3
[M+CH3COO]- 492.13879 227.3
[M+Na-2H]- 454.09961 200.5
[M]+ 433.12439 198.3
[M]- 433.12549 198.3
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