CID 461426

Pd 135305

Structural Information

Molecular Formula

C₁₇H₁₈FN₃O₃

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)C4CNCCN4)F)C(=O)O

InChI

InChI=1S/C17H18FN3O3/c18-13-5-11-15(6-10(13)14-7-19-3-4-20-14)21(9-1-2-9)8-12(16(11)22)17(23)24/h5-6,8-9,14,19-20H,1-4,7H2,(H,23,24)

InChIKey

RPPBMSLLIIVMJU-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-2-ylquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 331.1332 Da
Monoisotopic Mass: -0.9
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	181.1
[M+Na]+	354.122418	189.8
[M-H]-	330.125924	182.6
[M+NH4]+	349.167023	185.1
[M+K]+	370.096358	181.0
[M+H-H2O]+	314.130460	171.1
[M+HCOO]-	376.131401	190.9
[M+CH3COO]-	390.147051	188.1
[M+Na-2H]-	352.107866	180.9
[M]+	331.13265142	176.3
[M]-	331.13374858	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe