CID 6882432

303102-65-0

Structural Information

Molecular Formula

C₂₀H₂₁N₅O₂S

SMILES

CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CC=C2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H21N5O2S/c1-3-25-19(16-9-11-17(27-2)12-10-16)23-24-20(25)28-14-18(26)22-21-13-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3,(H,22,26)/b21-13+

InChIKey

IVOGPUAGZIQQKF-FYJGNVAPSA-N

Compound name

N-[(E)-benzylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 395.1416 Da
Monoisotopic Mass: 3.2
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]+	396.148876	193.6
[M+Na]+	418.130818	200.9
[M-H]-	394.134324	201.2
[M+NH4]+	413.175423	203.0
[M+K]+	434.104758	194.8
[M+H-H2O]+	378.138860	182.5
[M+HCOO]-	440.139801	212.5
[M+CH3COO]-	454.155451	225.0
[M+Na-2H]-	416.116266	194.4
[M]+	395.14105142	198.9
[M]-	395.14214858	198.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.