CID 6878949

613249-90-4

Structural Information

Molecular Formula

C₂₂H₂₀N₄O₂S

SMILES

CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC4=CC=CC=C43)OC

InChI

InChI=1S/C22H20N4O2S/c1-3-28-17-9-6-8-16(13-17)21-24-25-22(29)26(21)23-14-19-18-10-5-4-7-15(18)11-12-20(19)27-2/h4-14H,3H2,1-2H3,(H,25,29)/b23-14+

InChIKey

HKCMFQDFVXRMNV-OEAKJJBVSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 404.1307 Da
Monoisotopic Mass: 4.8
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]+	405.137976	196.9
[M+Na]+	427.119918	208.2
[M-H]-	403.123424	205.0
[M+NH4]+	422.164523	207.2
[M+K]+	443.093858	199.7
[M+H-H2O]+	387.127960	186.6
[M+HCOO]-	449.128901	214.7
[M+CH3COO]-	463.144551	207.0
[M+Na-2H]-	425.105366	198.8
[M]+	404.13015142	203.4
[M]-	404.13124858	203.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.