PubChemLite - (2z,5z)-3-allyl-2-(1,3-benzothiazol-2-ylimino)-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]thiazolidin-4-one (C22H19N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)N(/C(=N/C3=NC4=CC=CC=C4S3)/S2)CC=C)O

InChI

InChI=1S/C22H19N3O3S2/c1-3-11-25-20(27)19(13-14-9-10-16(26)17(12-14)28-4-2)30-22(25)24-21-23-15-7-5-6-8-18(15)29-21/h3,5-10,12-13,26H,1,4,11H2,2H3/b19-13-,24-22-

InChIKey

DIBRPQBKFOYJPL-ZZSQQICMSA-N

Compound name

(2Z,5Z)-2-(1,3-benzothiazol-2-ylimino)-5-[(3-ethoxy-4-hydroxyphenyl)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]+	438.09408	203.9
[M+Na]+	460.07602	214.8
[M-H]-	436.07952	213.0
[M+NH4]+	455.12062	216.8
[M+K]+	476.04996	206.4
[M+H-H2O]+	420.08406	197.2
[M+HCOO]-	482.08500	216.8
[M+CH3COO]-	496.10065	213.6
[M+Na-2H]-	458.06147	200.1
[M]+	437.08625	210.2
[M]-	437.08735	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.09408

203.9

[M+Na]+

460.07602

214.8

[M-H]-

436.07952

213.0

[M+NH4]+

455.12062

216.8

[M+K]+

476.04996

206.4

[M+H-H2O]+

420.08406

197.2

[M+HCOO]-

482.08500

216.8

[M+CH3COO]-

496.10065

213.6

[M+Na-2H]-

458.06147

200.1

[M]+

437.08625

210.2

[M]-

437.08735

210.2

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-ethoxy-4-hydroxy-phenyl)methylene]thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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