CID 2747109

Oprea1_336944

Structural Information

Molecular Formula

C₂₃H₂₁N₃O₂S

SMILES

CC1=CC=C(C=C1)CSC2=NNC(=O)N2C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C23H21N3O2S/c1-17-7-9-19(10-8-17)16-29-23-25-24-22(27)26(23)20-11-13-21(14-12-20)28-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,24,27)

InChIKey

ARNFADLOHIABEN-UHFFFAOYSA-N

Compound name

3-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 403.13544 Da
Monoisotopic Mass: 5.2
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]+	404.142716	196.1
[M+Na]+	426.124658	205.3
[M-H]-	402.128164	204.4
[M+NH4]+	421.169263	204.4
[M+K]+	442.098598	196.6
[M+H-H2O]+	386.132700	185.3
[M+HCOO]-	448.133641	211.2
[M+CH3COO]-	462.149291	205.2
[M+Na-2H]-	424.110106	195.4
[M]+	403.13489142	199.3
[M]-	403.13598858	199.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.