CID 123246

Brn 0611661

Structural Information

Molecular Formula

C₁₀H₁₁N₃S

SMILES

CN1C(=NN(C1=S)C)C2=CC=CC=C2

InChI

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

InChIKey

QZFJGKZOYQXOOE-UHFFFAOYSA-N

Compound name

2,4-dimethyl-5-phenyl-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 16
Patents: 205.06737 Da
Monoisotopic Mass: 1.8
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	142.3
[M+Na]+	228.05659	154.7
[M-H]-	204.06009	146.6
[M+NH4]+	223.10119	160.6
[M+K]+	244.03053	150.0
[M+H-H2O]+	188.06463	134.8
[M+HCOO]-	250.06557	160.1
[M+CH3COO]-	264.08122	156.1
[M+Na-2H]-	226.04204	144.0
[M]+	205.06682	145.2
[M]-	205.06792	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe