PubChemLite - (2z,5z)-3-allyl-2-(1,3-benzothiazol-2-ylimino)-5-[(3-hydroxy-4-methoxy-phenyl)methylene]thiazolidin-4-one (C21H17N3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(/C(=N/C3=NC4=CC=CC=C4S3)/S2)CC=C)O

InChI

InChI=1S/C21H17N3O3S2/c1-3-10-24-19(26)18(12-13-8-9-16(27-2)15(25)11-13)29-21(24)23-20-22-14-6-4-5-7-17(14)28-20/h3-9,11-12,25H,1,10H2,2H3/b18-12-,23-21-

InChIKey

SNKZDNSQNQWSAP-JQBWMORPSA-N

Compound name

(2Z,5Z)-2-(1,3-benzothiazol-2-ylimino)-5-[(3-hydroxy-4-methoxyphenyl)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]+	424.07842	200.0
[M+Na]+	446.06036	211.3
[M-H]-	422.06386	209.3
[M+NH4]+	441.10496	213.4
[M+K]+	462.03430	203.2
[M+H-H2O]+	406.06840	193.5
[M+HCOO]-	468.06934	213.2
[M+CH3COO]-	482.08499	210.1
[M+Na-2H]-	444.04581	196.6
[M]+	423.07059	206.0
[M]-	423.07169	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.07842

200.0

[M+Na]+

446.06036

211.3

[M-H]-

422.06386

209.3

[M+NH4]+

441.10496

213.4

[M+K]+

462.03430

203.2

[M+H-H2O]+

406.06840

193.5

[M+HCOO]-

468.06934

213.2

[M+CH3COO]-

482.08499

210.1

[M+Na-2H]-

444.04581

196.6

[M]+

423.07059

206.0

[M]-

423.07169

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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