CID 12733940

75001-83-1

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)OC
InChI
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24-2)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19-5-7-21/h8-10,19H,3-7H2,1-2H3
InChIKey
MECQXLLOIWHERD-UHFFFAOYSA-N
Compound name
methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

333.14886 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15614 180.0
[M+Na]+ 356.13808 192.2
[M+NH4]+ 351.18268 185.0
[M+K]+ 372.11202 186.1
[M-H]- 332.14158 180.0
[M+Na-2H]- 354.12353 183.5
[M]+ 333.14831 181.4
[M]- 333.14941 181.4
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