PubChemLite - (2z,5z)-3-allyl-2-(1,3-benzothiazol-2-ylimino)-5-[(2,4-dichlorophenyl)methylene]thiazolidin-4-one (C20H13Cl2N3OS2)

Structural Information

Molecular Formula

SMILES

C=CCN\1C(=O)/C(=C/C2=C(C=C(C=C2)Cl)Cl)/S/C1=N\C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H13Cl2N3OS2/c1-2-9-25-18(26)17(10-12-7-8-13(21)11-14(12)22)28-20(25)24-19-23-15-5-3-4-6-16(15)27-19/h2-8,10-11H,1,9H2/b17-10-,24-20-

InChIKey

IUOOLARDGXTIQY-BKCRIPCCSA-N

Compound name

(2Z,5Z)-2-(1,3-benzothiazol-2-ylimino)-5-[(2,4-dichlorophenyl)methylidene]-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]+	445.99498	207.0
[M+Na]+	467.97692	220.5
[M-H]-	443.98042	217.2
[M+NH4]+	463.02152	221.8
[M+K]+	483.95086	210.7
[M+H-H2O]+	427.98496	201.1
[M+HCOO]-	489.98590	211.9
[M+CH3COO]-	504.00155	217.1
[M+Na-2H]-	465.96237	201.9
[M]+	444.98715	214.5
[M]-	444.98825	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.99498

207.0

[M+Na]+

467.97692

220.5

[M-H]-

443.98042

217.2

[M+NH4]+

463.02152

221.8

[M+K]+

483.95086

210.7

[M+H-H2O]+

427.98496

201.1

[M+HCOO]-

489.98590

211.9

[M+CH3COO]-

504.00155

217.1

[M+Na-2H]-

465.96237

201.9

[M]+

444.98715

214.5

[M]-

444.98825

214.5

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-2-(1,3-benzothiazol-2-ylimino)-5-[(2,4-dichlorophenyl)methylene]thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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