CID 155543806

Chembl4525801

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₄S

SMILES

COC1=CC2=C(C=C1C(=O)N)C3(C=CN2)NC(CS3)C(=O)O

InChI

InChI=1S/C14H15N3O4S/c1-21-11-5-9-8(4-7(11)12(15)18)14(2-3-16-9)17-10(6-22-14)13(19)20/h2-5,10,16-17H,6H2,1H3,(H2,15,18)(H,19,20)

InChIKey

QYIPJXXQVWUFIJ-UHFFFAOYSA-N

Compound name

6'-carbamoyl-7'-methoxyspiro[1,3-thiazolidine-2,4'-1H-quinoline]-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 321.07834 Da
Monoisotopic Mass: -2.0
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]+	322.085616	168.9
[M+Na]+	344.067558	175.5
[M-H]-	320.071064	168.3
[M+NH4]+	339.112163	183.4
[M+K]+	360.041498	170.5
[M+H-H2O]+	304.075600	163.4
[M+HCOO]-	366.076541	176.9
[M+CH3COO]-	380.092191	199.5
[M+Na-2H]-	342.053006	169.3
[M]+	321.07779142	165.7
[M]-	321.07888858	165.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.