CID 716791

23449-16-3

Structural Information

Molecular Formula

C₁₀H₉N₃OS₂

SMILES

C1=CC=C(C=C1)CSC2=NNC(=O)NC2=S

InChI

InChI=1S/C10H9N3OS2/c14-10-11-8(15)9(12-13-10)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)

InChIKey

WGILAAVIFOLFAQ-UHFFFAOYSA-N

Compound name

6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 251.0187 Da
Monoisotopic Mass: 2.1
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]+	252.02598	148.5
[M+Na]+	274.00792	159.2
[M-H]-	250.01142	149.0
[M+NH4]+	269.05252	161.3
[M+K]+	289.98186	150.3
[M+H-H2O]+	234.01596	141.5
[M+HCOO]-	296.01690	157.5
[M+CH3COO]-	310.03255	159.2
[M+Na-2H]-	271.99337	151.0
[M]+	251.01815	147.7
[M]-	251.01925	147.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.