CID 6879239

497922-07-3

Structural Information

Molecular Formula

C₂₃H₂₀N₄OS

SMILES

CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C23H20N4OS/c1-2-28-21-10-6-9-20(15-21)22-25-26-23(29)27(22)24-16-17-11-13-19(14-12-17)18-7-4-3-5-8-18/h3-16H,2H2,1H3,(H,26,29)/b24-16+

InChIKey

KAKNTLJSBJEVHM-LFVJCYFKSA-N

Compound name

3-(3-ethoxyphenyl)-4-[(E)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.13577 Da
Monoisotopic Mass: 5.2
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]+	401.143046	196.3
[M+Na]+	423.124988	205.7
[M-H]-	399.128494	205.8
[M+NH4]+	418.169593	205.1
[M+K]+	439.098928	196.3
[M+H-H2O]+	383.133030	185.1
[M+HCOO]-	445.133971	213.8
[M+CH3COO]-	459.149621	205.7
[M+Na-2H]-	421.110436	196.6
[M]+	400.13522142	198.5
[M]-	400.13631858	198.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.