CID 6407171

7271-92-3

Structural Information

Molecular Formula

C₇H₇N₅O₂S

SMILES

CCSC1=NC2=C(C(=O)NC(=O)N2)N=N1

InChI

InChI=1S/C7H7N5O2S/c1-2-15-7-9-4-3(11-12-7)5(13)10-6(14)8-4/h2H2,1H3,(H2,8,9,10,12,13,14)

InChIKey

WXWKJZYWQWDKEB-UHFFFAOYSA-N

Compound name

3-ethylsulfanyl-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 225.03204 Da
Monoisotopic Mass: -0.4
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]+	226.03932	147.5
[M+Na]+	248.02126	161.2
[M+NH4]+	243.06586	153.0
[M+K]+	263.99520	154.2
[M-H]-	224.02476	145.8
[M+Na-2H]-	246.00671	151.7
[M]+	225.03149	149.2
[M]-	225.03259	149.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.