CID 6879931

478256-67-6

Structural Information

Molecular Formula

C₂₀H₂₂N₄OS

SMILES

CC(C)(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC

InChI

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

InChIKey

MYTKFWLXDPOZRI-FYJGNVAPSA-N

Compound name

4-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyphenyl)-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: 4.9
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	190.5
[M+Na]+	389.140648	200.2
[M-H]-	365.144154	197.5
[M+NH4]+	384.185253	201.6
[M+K]+	405.114588	192.7
[M+H-H2O]+	349.148690	181.0
[M+HCOO]-	411.149631	206.2
[M+CH3COO]-	425.165281	216.4
[M+Na-2H]-	387.126096	190.8
[M]+	366.15088142	193.9
[M]-	366.15197858	193.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.