CID 830423

620590-31-0

Structural Information

Molecular Formula

C₈H₁₃N₇S

SMILES

CCNC1=NC2=NNC(=S)N2C(=N1)NCC

InChI

InChI=1S/C8H13N7S/c1-3-9-5-11-6(10-4-2)15-7(12-5)13-14-8(15)16/h3-4H2,1-2H3,(H,14,16)(H2,9,10,11,12,13)

InChIKey

DNFQERGRIVUQFQ-UHFFFAOYSA-N

Compound name

5,7-bis(ethylamino)-2H-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 239.09532 Da
Monoisotopic Mass: 0.2
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]+	240.10260	150.4
[M+Na]+	262.08454	161.8
[M+NH4]+	257.12914	156.2
[M+K]+	278.05848	156.4
[M-H]-	238.08804	150.1
[M+Na-2H]-	260.06999	154.6
[M]+	239.09477	152.0
[M]-	239.09587	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe