PubChemLite - 93857-81-9 (C17H19N3O4S4)

Structural Information

Molecular Formula

SMILES

CCN1CCSC1=CC=C2C(=O)N(C(=C3C(=O)N(C(=S)S3)CC(=O)O)S2)CC

InChI

InChI=1S/C17H19N3O4S4/c1-3-18-7-8-26-11(18)6-5-10-14(23)19(4-2)16(27-10)13-15(24)20(9-12(21)22)17(25)28-13/h5-6H,3-4,7-9H2,1-2H3,(H,21,22)

InChIKey

ICKCVZCUTGPMSI-UHFFFAOYSA-N

Compound name

2-[5-[3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-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]+	458.03313	206.7
[M+Na]+	480.01507	216.5
[M-H]-	456.01857	210.6
[M+NH4]+	475.05967	217.7
[M+K]+	495.98901	206.8
[M+H-H2O]+	440.02311	204.7
[M+HCOO]-	502.02405	203.6
[M+CH3COO]-	516.03970	222.0
[M+Na-2H]-	478.00052	196.1
[M]+	457.02530	206.5
[M]-	457.02640	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.03313

206.7

[M+Na]+

480.01507

216.5

[M-H]-

456.01857

210.6

[M+NH4]+

475.05967

217.7

[M+K]+

495.98901

206.8

[M+H-H2O]+

440.02311

204.7

[M+HCOO]-

502.02405

203.6

[M+CH3COO]-

516.03970

222.0

[M+Na-2H]-

478.00052

196.1

[M]+

457.02530

206.5

[M]-

457.02640

206.5

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

93857-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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