CID 846581

333313-78-3

Structural Information

Molecular Formula

C₁₀H₁₁N₃S

SMILES

CC1=CC(=CC=C1)C2=NNC(=S)N2C

InChI

InChI=1S/C10H11N3S/c1-7-4-3-5-8(6-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)

InChIKey

AGSMLYNSNAEUPT-UHFFFAOYSA-N

Compound name

4-methyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 205.06737 Da
Monoisotopic Mass: 2.0
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]+	206.07465	144.8
[M+Na]+	228.05659	158.9
[M+NH4]+	223.10119	153.0
[M+K]+	244.03053	151.8
[M-H]-	204.06009	147.1
[M+Na-2H]-	226.04204	151.7
[M]+	205.06682	147.9
[M]-	205.06792	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.