CID 3001344

Nsc163579

Structural Information

Molecular Formula
C6H10N6S
SMILES
CCCC1=NNC2=NNC(=S)N2N1
InChI
InChI=1S/C6H10N6S/c1-2-3-4-7-8-5-9-10-6(13)12(5)11-4/h2-3H2,1H3,(H,7,11)(H,8,9)(H,10,13)
InChIKey
UJBDYHATWNRSOB-UHFFFAOYSA-N
Compound name
6-propyl-5,8-dihydro-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.06877 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07605 143.7
[M+Na]+ 221.05799 154.9
[M-H]- 197.06149 137.2
[M+NH4]+ 216.10259 157.0
[M+K]+ 237.03193 148.4
[M+H-H2O]+ 181.06603 136.5
[M+HCOO]- 243.06697 151.5
[M+CH3COO]- 257.08262 153.5
[M+Na-2H]- 219.04344 146.0
[M]+ 198.06822 141.0
[M]- 198.06932 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.