CID 786278

87253-83-6

Structural Information

Molecular Formula
C7H8N3S2
SMILES
CC1=CC(=[N+]2C(=N1)SC(=S)N2)C
InChI
InChI=1S/C7H7N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3H,1-2H3/p+1
InChIKey
JQJIIAGVULRAON-UHFFFAOYSA-O
Compound name
5,7-dimethyl-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

198.01596 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02324 131.5
[M+Na]+ 221.00518 145.7
[M-H]- 197.00868 132.9
[M+NH4]+ 216.04978 150.8
[M+K]+ 236.97912 134.4
[M+H-H2O]+ 181.01322 129.1
[M+HCOO]- 243.01416 143.0
[M+CH3COO]- 257.02981 173.0
[M+Na-2H]- 218.99063 136.5
[M]+ 198.01541 133.6
[M]- 198.01651 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.