CID 6436118

Ralitoline

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂S

SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)/C=C\2/N(C(=O)CS2)C

InChI

InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)/b12-6-

InChIKey

YJXQTIXFPYPQFT-SDQBBNPISA-N

Compound name

(2Z)-N-(2-chloro-6-methylphenyl)-2-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)acetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 567
Patents: 296.03864 Da
Monoisotopic Mass: 2.2
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]+	297.045916	166.6
[M+Na]+	319.027858	175.8
[M-H]-	295.031364	172.7
[M+NH4]+	314.072463	184.0
[M+K]+	335.001798	169.8
[M+H-H2O]+	279.035900	160.7
[M+HCOO]-	341.036841	179.1
[M+CH3COO]-	355.052491	200.3
[M+Na-2H]-	317.013306	163.9
[M]+	296.03809142	169.0
[M]-	296.03918858	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe