CID 3066697

110960-77-5

Structural Information

Molecular Formula

C₁₀H₉N₃S

SMILES

C=CSC1=NNC(=N1)C2=CC=CC=C2

InChI

InChI=1S/C10H9N3S/c1-2-14-10-11-9(12-13-10)8-6-4-3-5-7-8/h2-7H,1H2,(H,11,12,13)

InChIKey

UFWOIOANKYEDEN-UHFFFAOYSA-N

Compound name

3-ethenylsulfanyl-5-phenyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.05171 Da
Monoisotopic Mass: 3.0
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]+	204.05899	142.1
[M+Na]+	226.04093	152.3
[M-H]-	202.04443	144.2
[M+NH4]+	221.08553	159.1
[M+K]+	242.01487	146.8
[M+H-H2O]+	186.04897	134.4
[M+HCOO]-	248.04991	158.5
[M+CH3COO]-	262.06556	154.5
[M+Na-2H]-	224.02638	144.9
[M]+	203.05116	142.3
[M]-	203.05226	142.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.