CID 3061688

Brn 5527331

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CC1=C(C=C(C=C1)CC2C(=O)NC(=O)S2)C
InChI
InChI=1S/C12H13NO2S/c1-7-3-4-9(5-8(7)2)6-10-11(14)13-12(15)16-10/h3-5,10H,6H2,1-2H3,(H,13,14,15)
InChIKey
UXSIJHUFZMJLSP-UHFFFAOYSA-N
Compound name
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

235.0667 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 151.1
[M+Na]+ 258.05592 160.6
[M-H]- 234.05942 156.1
[M+NH4]+ 253.10052 170.0
[M+K]+ 274.02986 155.9
[M+H-H2O]+ 218.06396 145.3
[M+HCOO]- 280.06490 167.1
[M+CH3COO]- 294.08055 187.4
[M+Na-2H]- 256.04137 149.6
[M]+ 235.06615 151.7
[M]- 235.06725 151.7
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

patents stripe