PubChemLite - 623935-42-2 (C28H21N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6)/SC3=N2

InChI

InChI=1S/C28H21N5O2S/c1-2-35-23-15-13-20(14-16-23)26-29-28-33(31-26)27(34)24(36-28)17-21-18-32(22-11-7-4-8-12-22)30-25(21)19-9-5-3-6-10-19/h3-18H,2H2,1H3/b24-17-

InChIKey

JAQUDPPRWJPHBN-ULJHMMPZSA-N

Compound name

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-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]+	492.14888	217.7
[M+Na]+	514.13082	231.2
[M-H]-	490.13432	231.8
[M+NH4]+	509.17542	225.4
[M+K]+	530.10476	222.4
[M+H-H2O]+	474.13886	207.7
[M+HCOO]-	536.13980	235.6
[M+CH3COO]-	550.15545	227.5
[M+Na-2H]-	512.11627	213.1
[M]+	491.14105	226.2
[M]-	491.14215	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.14888

217.7

[M+Na]+

514.13082

231.2

[M-H]-

490.13432

231.8

[M+NH4]+

509.17542

225.4

[M+K]+

530.10476

222.4

[M+H-H2O]+

474.13886

207.7

[M+HCOO]-

536.13980

235.6

[M+CH3COO]-

550.15545

227.5

[M+Na-2H]-

512.11627

213.1

[M]+

491.14105

226.2

[M]-

491.14215

226.2

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

623935-42-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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