CID 3061680

Brn 5748309

Structural Information

Molecular Formula

C₁₂H₁₃NO₄S

SMILES

COC1=C(C=C(C=C1)CC2C(=O)NC(=O)S2)OC

InChI

InChI=1S/C12H13NO4S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h3-5,10H,6H2,1-2H3,(H,13,14,15)

InChIKey

WDUZRWSPRFGTGA-UHFFFAOYSA-N

Compound name

5-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 267.05652 Da
Monoisotopic Mass: 2.0
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]+	268.063796	157.4
[M+Na]+	290.045738	166.4
[M-H]-	266.049244	162.2
[M+NH4]+	285.090343	174.6
[M+K]+	306.019678	162.8
[M+H-H2O]+	250.053780	151.2
[M+HCOO]-	312.054721	173.7
[M+CH3COO]-	326.070371	191.7
[M+Na-2H]-	288.031186	156.2
[M]+	267.05597142	160.8
[M]-	267.05706858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe