CID 513148

3-quinolinecarboxylic acid, 7-(2,5-dimethyl-3,6-dioxo-1-piperazinyl)-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C18H18FN3O5
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3C(C(=O)NC(C3=O)C)C)F)C(=O)O
InChI
InChI=1S/C18H18FN3O5/c1-4-21-7-11(18(26)27)15(23)10-5-12(19)14(6-13(10)21)22-9(3)16(24)20-8(2)17(22)25/h5-9H,4H2,1-3H3,(H,20,24)(H,26,27)
InChIKey
GQERCNAJESXJLM-UHFFFAOYSA-N
Compound name
7-(2,5-dimethyl-3,6-dioxopiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.12305 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13033 187.8
[M+Na]+ 398.11227 198.3
[M-H]- 374.11577 188.5
[M+NH4]+ 393.15687 196.1
[M+K]+ 414.08621 192.3
[M+H-H2O]+ 358.12031 178.0
[M+HCOO]- 420.12125 198.3
[M+CH3COO]- 434.13690 219.4
[M+Na-2H]- 396.09772 185.1
[M]+ 375.12250 187.0
[M]- 375.12360 187.0
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

No patent data available for this compound.