CID 1124619

Brn 5146693

Structural Information

Molecular Formula

C₂₁H₁₇N₅OS

SMILES

C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4

InChI

InChI=1S/C21H17N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16-11-13-22-14-12-16)26(21)18-9-5-2-6-10-18/h1-14H,15H2,(H,23,27)

InChIKey

DIAXBBNLCLLGBB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 387.1154 Da
Monoisotopic Mass: 3.4
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]+	388.122676	188.9
[M+Na]+	410.104618	196.8
[M-H]-	386.108124	196.8
[M+NH4]+	405.149223	196.2
[M+K]+	426.078558	188.8
[M+H-H2O]+	370.112660	177.3
[M+HCOO]-	432.113601	204.7
[M+CH3COO]-	446.129251	197.7
[M+Na-2H]-	408.090066	191.1
[M]+	387.11485142	190.2
[M]-	387.11594858	190.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.