CID 199041

3652-22-0

Structural Information

Molecular Formula

C₉H₁₀N₄S

SMILES

CCSC1=NNC(=N1)C2=CC=NC=C2

InChI

InChI=1S/C9H10N4S/c1-2-14-9-11-8(12-13-9)7-3-5-10-6-4-7/h3-6H,2H2,1H3,(H,11,12,13)

InChIKey

VTRAVLNHAZKMKV-UHFFFAOYSA-N

Compound name

4-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 206.06262 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]+	207.06990	142.3
[M+Na]+	229.05184	152.8
[M-H]-	205.05534	143.2
[M+NH4]+	224.09644	157.9
[M+K]+	245.02578	147.9
[M+H-H2O]+	189.05988	134.1
[M+HCOO]-	251.06082	157.6
[M+CH3COO]-	265.07647	154.4
[M+Na-2H]-	227.03729	145.6
[M]+	206.06207	143.4
[M]-	206.06317	143.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.