CID 3003811

3173-12-4

Structural Information

Molecular Formula

C₅H₆N₄S₂

SMILES

CCC1=NN=C2N1NC(=S)S2

InChI

InChI=1S/C5H6N4S2/c1-2-3-6-7-4-9(3)8-5(10)11-4/h2H2,1H3,(H,8,10)

InChIKey

QPPYXBQCWBDLLO-UHFFFAOYSA-N

Compound name

3-ethyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 186.00339 Da
Monoisotopic Mass: 1.4
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]+	187.01067	132.8
[M+Na]+	208.99261	148.0
[M-H]-	184.99611	133.1
[M+NH4]+	204.03721	153.4
[M+K]+	224.96655	143.4
[M+H-H2O]+	169.00065	128.0
[M+HCOO]-	231.00159	145.0
[M+CH3COO]-	245.01724	146.8
[M+Na-2H]-	206.97806	133.4
[M]+	186.00284	137.3
[M]-	186.00394	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe