CID 891803

5-methyl-4-(2-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₁₀H₁₁N₃S

SMILES

CC1=CC=CC=C1N2C(=NNC2=S)C

InChI

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

InChIKey

ONIPXWYCMCDLMP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 13
Patents: 205.06737 Da
Monoisotopic Mass: 1.9
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]+	206.074646	142.8
[M+Na]+	228.056588	154.8
[M-H]-	204.060094	145.7
[M+NH4]+	223.101193	160.4
[M+K]+	244.030528	149.2
[M+H-H2O]+	188.064630	135.7
[M+HCOO]-	250.065571	159.2
[M+CH3COO]-	264.081221	155.9
[M+Na-2H]-	226.042036	144.2
[M]+	205.06682142	143.9
[M]-	205.06791858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe