CID 479817

Chembl104091

Structural Information

Molecular Formula

C₁₇H₁₈FN₃O₃

SMILES

C1CC1C2=C3C=C(C(=CN3C(=O)C(=C2)C(=O)O)F)N4CCNCC4

InChI

InChI=1S/C17H18FN3O3/c18-13-9-21-14(8-15(13)20-5-3-19-4-6-20)11(10-1-2-10)7-12(16(21)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

InChIKey

JXBFYSXNHADFGC-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-ylquinolizine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 331.1332 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.140476	182.5
[M+Na]+	354.122418	191.6
[M-H]-	330.125924	185.3
[M+NH4]+	349.167023	187.1
[M+K]+	370.096358	183.6
[M+H-H2O]+	314.130460	172.1
[M+HCOO]-	376.131401	193.7
[M+CH3COO]-	390.147051	190.1
[M+Na-2H]-	352.107866	182.6
[M]+	331.13265142	179.3
[M]-	331.13374858	179.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.