CID 483105

6-chloro-1-cyclopropyl-8-fluoro-1,4-dihydro-4-oxo-7-[4-(2-oxopropyl)-1-piperazinyl]- 3-quinolinecarboxylic acid

Structural Information

Molecular Formula
C20H21ClFN3O4
SMILES
CC(=O)CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)Cl
InChI
InChI=1S/C20H21ClFN3O4/c1-11(26)9-23-4-6-24(7-5-23)18-15(21)8-13-17(16(18)22)25(12-2-3-12)10-14(19(13)27)20(28)29/h8,10,12H,2-7,9H2,1H3,(H,28,29)
InChIKey
GPCCZCSMNPSXRR-UHFFFAOYSA-N
Compound name
6-chloro-1-cyclopropyl-8-fluoro-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

421.12045 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12773 199.9
[M+Na]+ 444.10967 209.7
[M-H]- 420.11317 203.7
[M+NH4]+ 439.15427 202.6
[M+K]+ 460.08361 201.3
[M+H-H2O]+ 404.11771 189.6
[M+HCOO]- 466.11865 206.2
[M+CH3COO]- 480.13430 227.2
[M+Na-2H]- 442.09512 196.3
[M]+ 421.11990 202.3
[M]- 421.12100 202.3
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