CID 686168

26131-61-3

Structural Information

Molecular Formula

C₁₀H₁₁N₃S

SMILES

CCN1C(=NNC1=S)C2=CC=CC=C2

InChI

InChI=1S/C10H11N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)

InChIKey

TWQMMYPNEWSRLM-UHFFFAOYSA-N

Compound name

4-ethyl-3-phenyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 47
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]+	206.074646	142.7
[M+Na]+	228.056588	153.8
[M-H]-	204.060094	145.2
[M+NH4]+	223.101193	160.0
[M+K]+	244.030528	148.2
[M+H-H2O]+	188.064630	135.3
[M+HCOO]-	250.065571	159.1
[M+CH3COO]-	264.081221	155.5
[M+Na-2H]-	226.042036	144.8
[M]+	205.06682142	143.4
[M]-	205.06791858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe