PubChemLite - (2z,5z)-3-allyl-5-(1,3-benzodioxol-2-ylmethylene)-2-(1,3-benzothiazol-2-ylimino)thiazolidin-4-one (C21H15N3O3S2)

Structural Information

Molecular Formula

SMILES

C=CCN\1C(=O)/C(=C/C2OC3=CC=CC=C3O2)/S/C1=N\C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C21H15N3O3S2/c1-2-11-24-19(25)17(12-18-26-14-8-4-5-9-15(14)27-18)29-21(24)23-20-22-13-7-3-6-10-16(13)28-20/h2-10,12,18H,1,11H2/b17-12-,23-21-

InChIKey

ZCADCRYBVXQSKC-FTONFVTGSA-N

Compound name

(2Z,5Z)-5-(1,3-benzodioxol-2-ylmethylidene)-2-(1,3-benzothiazol-2-ylimino)-3-prop-2-enyl-1,3-thiazolidin-4-one

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]+	422.06276	198.5
[M+Na]+	444.04470	211.2
[M-H]-	420.04820	211.7
[M+NH4]+	439.08930	213.1
[M+K]+	460.01864	206.9
[M+H-H2O]+	404.05274	195.1
[M+HCOO]-	466.05368	211.9
[M+CH3COO]-	480.06933	210.1
[M+Na-2H]-	442.03015	195.4
[M]+	421.05493	206.0
[M]-	421.05603	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.06276

198.5

[M+Na]+

444.04470

211.2

[M-H]-

420.04820

211.7

[M+NH4]+

439.08930

213.1

[M+K]+

460.01864

206.9

[M+H-H2O]+

404.05274

195.1

[M+HCOO]-

466.05368

211.9

[M+CH3COO]-

480.06933

210.1

[M+Na-2H]-

442.03015

195.4

[M]+

421.05493

206.0

[M]-

421.05603

206.0

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

(2z,5z)-3-allyl-5-(1,3-benzodioxol-2-ylmethylene)-2-(1,3-benzothiazol-2-ylimino)thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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