CID 1576919

606954-24-9

Structural Information

Molecular Formula

C₂₃H₂₁N₃O₂S

SMILES

CC(C)(C)C1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)CC4=CC=CC=C4)S2

InChI

InChI=1S/C23H21N3O2S/c1-23(2,3)17-11-9-16(10-12-17)14-19-21(28)26-22(29-19)24-20(27)18(25-26)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/b19-14-

InChIKey

NGFWLPUXONZUAV-RGEXLXHISA-N

Compound name

(2Z)-6-benzyl-2-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 403.13544 Da
Monoisotopic Mass: 5.4
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]+	404.142716	201.2
[M+Na]+	426.124658	213.5
[M-H]-	402.128164	209.5
[M+NH4]+	421.169263	211.9
[M+K]+	442.098598	205.1
[M+H-H2O]+	386.132700	191.6
[M+HCOO]-	448.133641	216.2
[M+CH3COO]-	462.149291	211.4
[M+Na-2H]-	424.110106	202.3
[M]+	403.13489142	207.3
[M]-	403.13598858	207.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.