PubChemLite - 617694-37-8 (C23H21N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21N3O4S/c1-3-12-30-17-11-10-15(13-18(17)29-4-2)14-19-22(28)26-23(31-19)24-21(27)20(25-26)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3/b19-14-

InChIKey

VYLSZUNHMIBHHM-RGEXLXHISA-N

Compound name

(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-phenyl-[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]+	436.13255	205.1
[M+Na]+	458.11449	217.1
[M-H]-	434.11799	213.4
[M+NH4]+	453.15909	214.3
[M+K]+	474.08843	209.5
[M+H-H2O]+	418.12253	194.7
[M+HCOO]-	480.12347	221.9
[M+CH3COO]-	494.13912	215.1
[M+Na-2H]-	456.09994	205.0
[M]+	435.12472	214.8
[M]-	435.12582	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13255

205.1

[M+Na]+

458.11449

217.1

[M-H]-

434.11799

213.4

[M+NH4]+

453.15909

214.3

[M+K]+

474.08843

209.5

[M+H-H2O]+

418.12253

194.7

[M+HCOO]-

480.12347

221.9

[M+CH3COO]-

494.13912

215.1

[M+Na-2H]-

456.09994

205.0

[M]+

435.12472

214.8

[M]-

435.12582

214.8

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

617694-37-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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