PubChemLite - 25651-76-7 (C12H14N2O3S3)

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S₃

SMILES

CC(=C1C(=O)N(C(=S)S1)CC(=O)O)C=C2N(CCS2)C

InChI

InChI=1S/C12H14N2O3S3/c1-7(5-8-13(2)3-4-19-8)10-11(17)14(6-9(15)16)12(18)20-10/h5H,3-4,6H2,1-2H3,(H,15,16)

InChIKey

LNKNWPNGZMWPFA-UHFFFAOYSA-N

Compound name

2-[5-[1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	331.02394	175.4
[M+Na]+	353.00588	182.9
[M-H]-	329.00938	177.3
[M+NH4]+	348.05048	190.4
[M+K]+	368.97982	176.4
[M+H-H2O]+	313.01392	171.3
[M+HCOO]-	375.01486	175.6
[M+CH3COO]-	389.03051	201.2
[M+Na-2H]-	350.99133	166.2
[M]+	330.01611	173.8
[M]-	330.01721	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.02394

175.4

[M+Na]+

353.00588

182.9

[M-H]-

329.00938

177.3

[M+NH4]+

348.05048

190.4

[M+K]+

368.97982

176.4

[M+H-H2O]+

313.01392

171.3

[M+HCOO]-

375.01486

175.6

[M+CH3COO]-

389.03051

201.2

[M+Na-2H]-

350.99133

166.2

[M]+

330.01611

173.8

[M]-

330.01721

173.8

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

25651-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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