PubChemLite - 617694-38-9 (C24H23N3O4S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)CC4=CC=CC=C4)S2)OCC

InChI

InChI=1S/C24H23N3O4S/c1-3-12-31-19-11-10-17(14-20(19)30-4-2)15-21-23(29)27-24(32-21)25-22(28)18(26-27)13-16-8-6-5-7-9-16/h5-11,14-15H,3-4,12-13H2,1-2H3/b21-15-

InChIKey

OTFYIWDJJXHCOI-QNGOZBTKSA-N

Compound name

(2Z)-6-benzyl-2-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

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]+	450.14821	209.3
[M+Na]+	472.13015	220.8
[M-H]-	448.13365	217.4
[M+NH4]+	467.17475	217.9
[M+K]+	488.10409	213.1
[M+H-H2O]+	432.13819	198.7
[M+HCOO]-	494.13913	225.8
[M+CH3COO]-	508.15478	218.9
[M+Na-2H]-	470.11560	208.8
[M]+	449.14038	219.3
[M]-	449.14148	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.14821

209.3

[M+Na]+

472.13015

220.8

[M-H]-

448.13365

217.4

[M+NH4]+

467.17475

217.9

[M+K]+

488.10409

213.1

[M+H-H2O]+

432.13819

198.7

[M+HCOO]-

494.13913

225.8

[M+CH3COO]-

508.15478

218.9

[M+Na-2H]-

470.11560

208.8

[M]+

449.14038

219.3

[M]-

449.14148

219.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

617694-38-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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