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
2
Annotation Hits

9
References

528
Patents

296.03864 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04592 166.9
[M+Na]+ 319.02786 178.1
[M+NH4]+ 314.07246 174.4
[M+K]+ 335.00180 171.4
[M-H]- 295.03136 169.5
[M+Na-2H]- 317.01331 171.2
[M]+ 296.03809 169.7
[M]- 296.03919 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe