PubChemLite - (3z)-3-(2-(4-ethoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)-1-(2-fluorobenzyl)-1,3-dihydro-2h-indol-2-one (C27H19FN4O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)CC6=CC=CC=C6F)/SC3=N2

InChI

InChI=1S/C27H19FN4O3S/c1-2-35-18-13-11-16(12-14-18)24-29-27-32(30-24)26(34)23(36-27)22-19-8-4-6-10-21(19)31(25(22)33)15-17-7-3-5-9-20(17)28/h3-14H,2,15H2,1H3/b23-22-

InChIKey

LKAUYQJWQLYHHO-FCQUAONHSA-N

Compound name

(5Z)-2-(4-ethoxyphenyl)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[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]+	499.12346	220.3
[M+Na]+	521.10540	233.8
[M-H]-	497.10890	232.0
[M+NH4]+	516.15000	230.4
[M+K]+	537.07934	225.5
[M+H-H2O]+	481.11344	211.2
[M+HCOO]-	543.11438	235.0
[M+CH3COO]-	557.13003	229.8
[M+Na-2H]-	519.09085	213.6
[M]+	498.11563	227.9
[M]-	498.11673	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.12346

220.3

[M+Na]+

521.10540

233.8

[M-H]-

497.10890

232.0

[M+NH4]+

516.15000

230.4

[M+K]+

537.07934

225.5

[M+H-H2O]+

481.11344

211.2

[M+HCOO]-

543.11438

235.0

[M+CH3COO]-

557.13003

229.8

[M+Na-2H]-

519.09085

213.6

[M]+

498.11563

227.9

[M]-

498.11673

227.9

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

(3z)-3-(2-(4-ethoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)-1-(2-fluorobenzyl)-1,3-dihydro-2h-indol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe