CID 1979030

573972-93-7

Structural Information

Molecular Formula

C₂₃H₂₁N₅O₂S

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)C4=CN=CC=C4

InChI

InChI=1S/C23H21N5O2S/c1-2-28-22(17-7-6-14-24-15-17)26-27-23(28)31-16-21(29)25-18-10-12-20(13-11-18)30-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,25,29)

InChIKey

GSGGKMNRACVDOQ-UHFFFAOYSA-N

Compound name

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 431.1416 Da
Monoisotopic Mass: 3.6
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]+	432.148876	200.9
[M+Na]+	454.130818	208.3
[M-H]-	430.134324	208.9
[M+NH4]+	449.175423	206.5
[M+K]+	470.104758	200.6
[M+H-H2O]+	414.138860	188.9
[M+HCOO]-	476.139801	216.1
[M+CH3COO]-	490.155451	209.0
[M+Na-2H]-	452.116266	201.6
[M]+	431.14105142	204.5
[M]-	431.14214858	204.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.