PubChemLite - 538340-83-9 (C23H18N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H18N4O3S/c1-3-13-26-17-8-6-5-7-16(17)18(21(26)28)19-22(29)27-23(31-19)24-20(25-27)14-9-11-15(12-10-14)30-4-2/h3,5-12H,1,4,13H2,2H3/b19-18-

InChIKey

OWIXQBICDFOBMO-HNENSFHCSA-N

Compound name

(5Z)-2-(4-ethoxyphenyl)-5-(2-oxo-1-prop-2-enylindol-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]+	431.11723	205.7
[M+Na]+	453.09917	219.4
[M-H]-	429.10267	215.4
[M+NH4]+	448.14377	219.0
[M+K]+	469.07311	212.0
[M+H-H2O]+	413.10721	198.5
[M+HCOO]-	475.10815	221.8
[M+CH3COO]-	489.12380	216.4
[M+Na-2H]-	451.08462	200.2
[M]+	430.10940	214.4
[M]-	430.11050	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.11723

205.7

[M+Na]+

453.09917

219.4

[M-H]-

429.10267

215.4

[M+NH4]+

448.14377

219.0

[M+K]+

469.07311

212.0

[M+H-H2O]+

413.10721

198.5

[M+HCOO]-

475.10815

221.8

[M+CH3COO]-

489.12380

216.4

[M+Na-2H]-

451.08462

200.2

[M]+

430.10940

214.4

[M]-

430.11050

214.4

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

538340-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe