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

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]+	236.073976	151.1
[M+Na]+	258.055918	160.6
[M-H]-	234.059424	156.1
[M+NH4]+	253.100523	170.0
[M+K]+	274.029858	155.9
[M+H-H2O]+	218.063960	145.3
[M+HCOO]-	280.064901	167.1
[M+CH3COO]-	294.080551	187.4
[M+Na-2H]-	256.041366	149.6
[M]+	235.06615142	151.7
[M]-	235.06724858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe