CID 420628

Dtxsid50638039

Structural Information

Molecular Formula

C₄H₅N₅O₂S

SMILES

C1(=O)C(=NNC(=O)N1)SC(=N)N

InChI

InChI=1S/C4H5N5O2S/c5-3(6)12-2-1(10)7-4(11)9-8-2/h(H3,5,6)(H2,7,9,10,11)

InChIKey

NQAGHJCOWSORTA-UHFFFAOYSA-N

Compound name

(3,5-dioxo-2H-1,2,4-triazin-6-yl) carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 187.0164 Da
Monoisotopic Mass: -0.7
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]+	188.023676	135.4
[M+Na]+	210.005618	145.0
[M-H]-	186.009124	133.0
[M+NH4]+	205.050223	149.6
[M+K]+	225.979558	139.6
[M+H-H2O]+	170.013660	128.4
[M+HCOO]-	232.014601	150.6
[M+CH3COO]-	246.030251	177.3
[M+Na-2H]-	207.991066	139.2
[M]+	187.01585142	131.6
[M]-	187.01694858	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.