PubChemLite - 3-[(5e)-4-oxo-5-[[5-(4-sulfamoylphenyl)-2-furyl]methylene]-2-thioxo-thiazolidin-3-yl]propanoic acid (C17H14N2O6S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(O2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)S(=O)(=O)N

InChI

InChI=1S/C17H14N2O6S3/c18-28(23,24)12-4-1-10(2-5-12)13-6-3-11(25-13)9-14-16(22)19(17(26)27-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)(H2,18,23,24)/b14-9+

InChIKey

GTVFZNHKGILTIR-NTEUORMPSA-N

Compound name

3-[(5E)-4-oxo-5-[[5-(4-sulfamoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

Related CIDs

2D Structure

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]+	439.00868	202.4
[M+Na]+	460.99062	210.4
[M-H]-	436.99412	209.2
[M+NH4]+	456.03522	212.1
[M+K]+	476.96456	203.5
[M+H-H2O]+	420.99866	198.1
[M+HCOO]-	482.99960	206.9
[M+CH3COO]-	497.01525	220.1
[M+Na-2H]-	458.97607	198.9
[M]+	438.00085	204.5
[M]-	438.00195	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.00868

202.4

[M+Na]+

460.99062

210.4

[M-H]-

436.99412

209.2

[M+NH4]+

456.03522

212.1

[M+K]+

476.96456

203.5

[M+H-H2O]+

420.99866

198.1

[M+HCOO]-

482.99960

206.9

[M+CH3COO]-

497.01525

220.1

[M+Na-2H]-

458.97607

198.9

[M]+

438.00085

204.5

[M]-

438.00195

204.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[(5e)-4-oxo-5-[[5-(4-sulfamoylphenyl)-2-furyl]methylene]-2-thioxo-thiazolidin-3-yl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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