CID 13340189

93594-29-7

Structural Information

Molecular Formula
C20H22FN3O5
SMILES
CCOC(=O)N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C20H22FN3O5/c1-2-29-20(28)23-7-5-22(6-8-23)17-10-16-13(9-15(17)21)18(25)14(19(26)27)11-24(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,26,27)
InChIKey
SIZQHYOHXHCYHI-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

403.15436 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16164 201.0
[M+Na]+ 426.14358 209.5
[M-H]- 402.14708 205.0
[M+NH4]+ 421.18818 203.4
[M+K]+ 442.11752 202.8
[M+H-H2O]+ 386.15162 190.1
[M+HCOO]- 448.15256 211.9
[M+CH3COO]- 462.16821 223.6
[M+Na-2H]- 424.12903 198.4
[M]+ 403.15381 202.2
[M]- 403.15491 202.2
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