CID 465920

Chembl15112

Structural Information

Molecular Formula
C21H18F3N3O3
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F
InChI
InChI=1S/C21H18F3N3O3/c1-25-4-6-26(7-5-25)19-10-18-13(9-16(19)24)20(28)14(21(29)30)11-27(18)17-3-2-12(22)8-15(17)23/h2-3,8-11H,4-7H2,1H3,(H,29,30)
InChIKey
MSEARFWMWBPUNS-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

417.13004 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13732 200.9
[M+Na]+ 440.11926 210.7
[M-H]- 416.12276 202.7
[M+NH4]+ 435.16386 207.2
[M+K]+ 456.09320 202.7
[M+H-H2O]+ 400.12730 186.6
[M+HCOO]- 462.12824 210.1
[M+CH3COO]- 476.14389 207.9
[M+Na-2H]- 438.10471 198.1
[M]+ 417.12949 196.0
[M]- 417.13059 196.0
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