4-[(e)-(2-(4-ethoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-2,6-dimethylphenyl acetate (C23H21N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21N3O4S/c1-5-29-18-8-6-17(7-9-18)21-24-23-26(25-21)22(28)19(31-23)12-16-10-13(2)20(14(3)11-16)30-15(4)27/h6-12H,5H2,1-4H3/b19-12+

InChIKey

YAAZZGSKGGSVKS-XDHOZWIPSA-N

Compound name

[4-[(E)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate

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]+	436.132546	205.9
[M+Na]+	458.114488	218.4
[M-H]-	434.117994	215.4
[M+NH4]+	453.159093	217.5
[M+K]+	474.088428	212.2
[M+H-H2O]+	418.122530	197.7
[M+HCOO]-	480.123471	222.8
[M+CH3COO]-	494.139121	216.6
[M+Na-2H]-	456.099936	201.4
[M]+	435.12472142	216.8
[M]-	435.12581858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.132546

205.9

[M+Na]+

458.114488

218.4

[M-H]-

434.117994

215.4

[M+NH4]+

453.159093

217.5

[M+K]+

474.088428

212.2

[M+H-H2O]+

418.122530

197.7

[M+HCOO]-

480.123471

222.8

[M+CH3COO]-

494.139121

216.6

[M+Na-2H]-

456.099936

201.4

[M]+

435.12472142

216.8

[M]-

435.12581858

216.8

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

4-[(e)-(2-(4-ethoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-2,6-dimethylphenyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe