CID 15318744

133210-96-5

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃O₃

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)N4CCNCC4)C(=O)O

InChI

InChI=1S/C17H18ClN3O3/c18-13-8-14-11(7-15(13)20-5-3-19-4-6-20)16(22)12(17(23)24)9-21(14)10-1-2-10/h7-10,19H,1-6H2,(H,23,24)

InChIKey

CMKOKYODRILRKU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 347.10367 Da
Monoisotopic Mass: -0.6
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]+	348.11095	183.6
[M+Na]+	370.09289	193.0
[M-H]-	346.09639	187.3
[M+NH4]+	365.13749	188.4
[M+K]+	386.06683	184.5
[M+H-H2O]+	330.10093	174.4
[M+HCOO]-	392.10187	191.3
[M+CH3COO]-	406.11752	191.2
[M+Na-2H]-	368.07834	183.8
[M]+	347.10312	183.3
[M]-	347.10422	183.3

Literature stripe

literature stripe

Patent stripe

patents stripe