PubChemLite - (2z,5z)-3-allyl-2-(1,3-benzothiazol-2-ylimino)-5-[(4-dimethylaminophenyl)methylene]thiazolidin-4-one (C22H20N4OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20N4OS2/c1-4-13-26-20(27)19(14-15-9-11-16(12-10-15)25(2)3)29-22(26)24-21-23-17-7-5-6-8-18(17)28-21/h4-12,14H,1,13H2,2-3H3/b19-14-,24-22-

InChIKey

PYTPKZLKBBILTK-ZLAFZYNXSA-N

Compound name

(2Z,5Z)-2-(1,3-benzothiazol-2-ylimino)-5-[[4-(dimethylamino)phenyl]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]+	421.11513	201.7
[M+Na]+	443.09707	212.1
[M-H]-	419.10057	213.1
[M+NH4]+	438.14167	216.1
[M+K]+	459.07101	204.5
[M+H-H2O]+	403.10511	194.0
[M+HCOO]-	465.10605	217.0
[M+CH3COO]-	479.12170	212.1
[M+Na-2H]-	441.08252	198.5
[M]+	420.10730	207.2
[M]-	420.10840	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.11513

201.7

[M+Na]+

443.09707

212.1

[M-H]-

419.10057

213.1

[M+NH4]+

438.14167

216.1

[M+K]+

459.07101

204.5

[M+H-H2O]+

403.10511

194.0

[M+HCOO]-

465.10605

217.0

[M+CH3COO]-

479.12170

212.1

[M+Na-2H]-

441.08252

198.5

[M]+

420.10730

207.2

[M]-

420.10840

207.2

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-[(4-dimethylaminophenyl)methylene]thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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