CID 5015960

Way-652798

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC1=CC=CC=C1C(=O)C=C2N(C(=O)CS2)C
InChI
InChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11(15)7-13-14(2)12(16)8-17-13/h3-7H,8H2,1-2H3
InChIKey
YSQSLFIVXOKSGK-UHFFFAOYSA-N
Compound name
3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

247.0667 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 155.1
[M+Na]+ 270.05592 163.8
[M-H]- 246.05942 161.0
[M+NH4]+ 265.10052 173.8
[M+K]+ 286.02986 159.7
[M+H-H2O]+ 230.06396 148.7
[M+HCOO]- 292.06490 171.4
[M+CH3COO]- 306.08055 191.1
[M+Na-2H]- 268.04137 153.0
[M]+ 247.06615 156.0
[M]- 247.06725 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.