CID 170455189

1-(2,4-difluorophenyl)-6-fluoro-8-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H18F3N3O4
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2O)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F
InChI
InChI=1S/C21H18F3N3O4/c1-10-8-26(5-4-25-10)18-15(24)7-12-17(20(18)29)27(9-13(19(12)28)21(30)31)16-3-2-11(22)6-14(16)23/h2-3,6-7,9-10,25,29H,4-5,8H2,1H3,(H,30,31)
InChIKey
MRTUSOQMYPHOKV-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-6-fluoro-8-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.12494 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.132216 204.4
[M+Na]+ 456.114158 214.0
[M-H]- 432.117664 204.1
[M+NH4]+ 451.158763 209.0
[M+K]+ 472.088098 205.6
[M+H-H2O]+ 416.122200 191.1
[M+HCOO]- 478.123141 210.8
[M+CH3COO]- 492.138791 210.3
[M+Na-2H]- 454.099606 200.4
[M]+ 433.12439142 198.1
[M]- 433.12548858 198.1
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.