CID 170454758

6-fluoro-1-(1-hydroxycyclopropyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C17H18FN3O4
SMILES
C1CC1(N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O)O
InChI
InChI=1S/C17H18FN3O4/c18-12-7-10-13(8-14(12)20-5-3-19-4-6-20)21(17(25)1-2-17)9-11(15(10)22)16(23)24/h7-9,19,25H,1-6H2,(H,23,24)
InChIKey
HWXXBLAMRBLTDS-UHFFFAOYSA-N
Compound name
6-fluoro-1-(1-hydroxycyclopropyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.12814 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.135416 185.6
[M+Na]+ 370.117358 195.0
[M-H]- 346.120864 187.5
[M+NH4]+ 365.161963 190.8
[M+K]+ 386.091298 187.9
[M+H-H2O]+ 330.125400 176.3
[M+HCOO]- 392.126341 195.1
[M+CH3COO]- 406.141991 192.8
[M+Na-2H]- 368.102806 186.6
[M]+ 347.12759142 182.8
[M]- 347.12868858 182.8
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.