CID 3087354

114058-89-8

Structural Information

Molecular Formula

C₁₁H₁₃N₃S

SMILES

CCN1C(=NN(C1=S)C)C2=CC=CC=C2

InChI

InChI=1S/C11H13N3S/c1-3-14-10(12-13(2)11(14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

InChIKey

ADEUINFOYLGADE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.08302 Da
Monoisotopic Mass: 2.2
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]+	220.090296	146.7
[M+Na]+	242.072238	158.6
[M-H]-	218.075744	150.8
[M+NH4]+	237.116843	164.4
[M+K]+	258.046178	153.7
[M+H-H2O]+	202.080280	139.0
[M+HCOO]-	264.081221	164.2
[M+CH3COO]-	278.096871	160.0
[M+Na-2H]-	240.057686	147.9
[M]+	219.08247142	149.9
[M]-	219.08356858	149.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.