CID 984208

124953-86-2

Structural Information

Molecular Formula

C₁₈H₁₉N₃O₃S

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2CC3=CC=CC=C3

InChI

InChI=1S/C18H19N3O3S/c1-22-14-9-13(10-15(23-2)16(14)24-3)17-19-20-18(25)21(17)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,25)

InChIKey

PGAKCCHPAVYASO-UHFFFAOYSA-N

Compound name

4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 357.11472 Da
Monoisotopic Mass: 3.0
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]+	358.121996	183.0
[M+Na]+	380.103938	193.6
[M-H]-	356.107444	189.0
[M+NH4]+	375.148543	194.0
[M+K]+	396.077878	187.2
[M+H-H2O]+	340.111980	173.8
[M+HCOO]-	402.112921	198.7
[M+CH3COO]-	416.128571	193.6
[M+Na-2H]-	378.089386	181.8
[M]+	357.11417142	189.1
[M]-	357.11526858	189.1

Literature stripe

literature stripe

Patent stripe

patents stripe