CID 1383442

32331-11-6

Structural Information

Molecular Formula

C₅H₇N₃OS₂

SMILES

CCSC1=NNC(=O)NC1=S

InChI

InChI=1S/C5H7N3OS2/c1-2-11-4-3(10)6-5(9)8-7-4/h2H2,1H3,(H2,6,8,9,10)

InChIKey

GOVDUFODILYHMW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 189.00305 Da
Monoisotopic Mass: 1.0
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]+	190.01033	132.8
[M+Na]+	211.99227	143.9
[M-H]-	187.99577	130.4
[M+NH4]+	207.03687	148.4
[M+K]+	227.96621	137.0
[M+H-H2O]+	172.00031	126.9
[M+HCOO]-	234.00125	141.4
[M+CH3COO]-	248.01690	174.0
[M+Na-2H]-	209.97772	134.5
[M]+	189.00250	132.6
[M]-	189.00360	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe