CID 3000629

3173-11-3

Structural Information

Molecular Formula

C₄H₄N₄S₂

SMILES

CC1=NN=C2N1NC(=S)S2

InChI

InChI=1S/C4H4N4S2/c1-2-5-6-3-8(2)7-4(9)10-3/h1H3,(H,7,9)

InChIKey

NBEJIOMDWFNHOW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 171.98773 Da
Monoisotopic Mass: 0.9
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]+	172.99501	128.7
[M+Na]+	194.97695	144.3
[M-H]-	170.98045	129.1
[M+NH4]+	190.02155	149.8
[M+K]+	210.95089	140.0
[M+H-H2O]+	154.98499	124.1
[M+HCOO]-	216.98593	141.2
[M+CH3COO]-	231.00158	143.1
[M+Na-2H]-	192.96240	129.8
[M]+	171.98718	132.9
[M]-	171.98828	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe