PubChemLite - 606959-10-8 (C23H21N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CC(=C(C=C4)OCC=C)OC)/SC3=N2

InChI

InChI=1S/C23H21N3O4S/c1-4-12-30-18-11-6-15(13-19(18)28-3)14-20-22(27)26-23(31-20)24-21(25-26)16-7-9-17(10-8-16)29-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3/b20-14-

InChIKey

UUKQXQKQWIPIJC-ZHZULCJRSA-N

Compound name

(5Z)-2-(4-ethoxyphenyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[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]+	436.13255	205.4
[M+Na]+	458.11449	217.5
[M-H]-	434.11799	214.4
[M+NH4]+	453.15909	216.8
[M+K]+	474.08843	210.7
[M+H-H2O]+	418.12253	196.6
[M+HCOO]-	480.12347	223.4
[M+CH3COO]-	494.13912	216.0
[M+Na-2H]-	456.09994	202.5
[M]+	435.12472	216.5
[M]-	435.12582	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13255

205.4

[M+Na]+

458.11449

217.5

[M-H]-

434.11799

214.4

[M+NH4]+

453.15909

216.8

[M+K]+

474.08843

210.7

[M+H-H2O]+

418.12253

196.6

[M+HCOO]-

480.12347

223.4

[M+CH3COO]-

494.13912

216.0

[M+Na-2H]-

456.09994

202.5

[M]+

435.12472

216.5

[M]-

435.12582

216.5

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

606959-10-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe