CID 484837

8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H20F3N5O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=NC=CN=C4)F)C(=O)O
InChI
InChI=1S/C21H20F3N5O4/c1-2-27-11-13(20(31)32)18(30)12-9-14(22)17(19(16(12)27)33-21(23)24)29-7-5-28(6-8-29)15-10-25-3-4-26-15/h3-4,9-11,21H,2,5-8H2,1H3,(H,31,32)
InChIKey
OPZVTNIETLLODK-UHFFFAOYSA-N
Compound name
8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.14673 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.15401 211.3
[M+Na]+ 486.13595 219.4
[M-H]- 462.13945 210.1
[M+NH4]+ 481.18055 212.3
[M+K]+ 502.10989 211.9
[M+H-H2O]+ 446.14399 195.5
[M+HCOO]- 508.14493 216.8
[M+CH3COO]- 522.16058 234.4
[M+Na-2H]- 484.12140 208.6
[M]+ 463.14618 207.8
[M]- 463.14728 207.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.