CID 16429279

618073-65-7

Structural Information

Molecular Formula

C₂₂H₁₈N₄O₃S

SMILES

CC(C)OC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)C)/SC3=N2

InChI

InChI=1S/C22H18N4O3S/c1-12(2)29-14-10-8-13(9-11-14)19-23-22-26(24-19)21(28)18(30-22)17-15-6-4-5-7-16(15)25(3)20(17)27/h4-12H,1-3H3/b18-17-

InChIKey

AWWGRLHWDALYQQ-ZCXUNETKSA-N

Compound name

(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 418.10995 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

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]+	419.117226	201.5
[M+Na]+	441.099168	215.0
[M-H]-	417.102674	211.6
[M+NH4]+	436.143773	215.3
[M+K]+	457.073108	209.0
[M+H-H2O]+	401.107210	194.8
[M+HCOO]-	463.108151	216.8
[M+CH3COO]-	477.123801	212.6
[M+Na-2H]-	439.084616	195.8
[M]+	418.10940142	210.2
[M]-	418.11049858	210.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.