CID 6879128

5-(3-ethoxyphenyl)-4-((4-isopropylbenzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₂₀H₂₂N₄OS

SMILES

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

InChI

InChI=1S/C20H22N4OS/c1-4-25-18-7-5-6-17(12-18)19-22-23-20(26)24(19)21-13-15-8-10-16(11-9-15)14(2)3/h5-14H,4H2,1-3H3,(H,23,26)/b21-13+

InChIKey

LEBZCMBCJLQYSQ-FYJGNVAPSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 366.15143 Da
Monoisotopic Mass: 4.7
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]+	367.158706	188.2
[M+Na]+	389.140648	197.2
[M-H]-	365.144154	194.9
[M+NH4]+	384.185253	199.0
[M+K]+	405.114588	189.7
[M+H-H2O]+	349.148690	178.3
[M+HCOO]-	411.149631	204.5
[M+CH3COO]-	425.165281	198.1
[M+Na-2H]-	387.126096	186.7
[M]+	366.15088142	191.7
[M]-	366.15197858	191.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.