PubChemLite - (2z,5z)-3-allyl-2-(1,3-benzothiazol-2-ylimino)-5-[(8-hydroxy-5-quinolyl)methylene]thiazolidin-4-one (C23H16N4O2S2)

Structural Information

Molecular Formula

SMILES

C=CCN\1C(=C(S/C1=N\C2=NC3=CC=CC=C3S2)/C=C/4\C=CC(=O)C5=C4C=CC=N5)O

InChI

InChI=1S/C23H16N4O2S2/c1-2-12-27-21(29)19(13-14-9-10-17(28)20-15(14)6-5-11-24-20)31-23(27)26-22-25-16-7-3-4-8-18(16)30-22/h2-11,13,29H,1,12H2/b14-13+,26-23-

InChIKey

FHNNAZZPHHYALR-UNUIGKKCSA-N

Compound name

(5E)-5-[[(2Z)-2-(1,3-benzothiazol-2-ylimino)-4-hydroxy-3-prop-2-enyl-1,3-thiazol-5-yl]methylidene]quinolin-8-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]+	445.07875	204.6
[M+Na]+	467.06069	217.9
[M-H]-	443.06419	213.9
[M+NH4]+	462.10529	216.9
[M+K]+	483.03463	208.2
[M+H-H2O]+	427.06873	197.8
[M+HCOO]-	489.06967	217.2
[M+CH3COO]-	503.08532	214.5
[M+Na-2H]-	465.04614	203.7
[M]+	444.07092	210.8
[M]-	444.07202	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.07875

204.6

[M+Na]+

467.06069

217.9

[M-H]-

443.06419

213.9

[M+NH4]+

462.10529

216.9

[M+K]+

483.03463

208.2

[M+H-H2O]+

427.06873

197.8

[M+HCOO]-

489.06967

217.2

[M+CH3COO]-

503.08532

214.5

[M+Na-2H]-

465.04614

203.7

[M]+

444.07092

210.8

[M]-

444.07202

210.8

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-[(8-hydroxy-5-quinolyl)methylene]thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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