CID 13558040

100276-37-7

Structural Information

Molecular Formula
C16H18F2N4O3
SMILES
CNN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)C)F)C(=O)O
InChI
InChI=1S/C16H18F2N4O3/c1-19-22-8-10(16(24)25)15(23)9-7-11(17)14(12(18)13(9)22)21-5-3-20(2)4-6-21/h7-8,19H,3-6H2,1-2H3,(H,24,25)
InChIKey
ADFVPAPYAFZEQX-UHFFFAOYSA-N
Compound name
6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

352.1347 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14198 182.7
[M+Na]+ 375.12392 191.9
[M-H]- 351.12742 182.9
[M+NH4]+ 370.16852 192.1
[M+K]+ 391.09786 186.1
[M+H-H2O]+ 335.13196 171.3
[M+HCOO]- 397.13290 194.8
[M+CH3COO]- 411.14855 217.4
[M+Na-2H]- 373.10937 182.5
[M]+ 352.13415 178.9
[M]- 352.13525 178.9
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

patents stripe