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]+ 199.023236 131.5
[M+Na]+ 221.005178 145.7
[M-H]- 197.008684 132.9
[M+NH4]+ 216.049783 150.8
[M+K]+ 236.979118 134.4
[M+H-H2O]+ 181.013220 129.1
[M+HCOO]- 243.014161 143.0
[M+CH3COO]- 257.029811 173.0
[M+Na-2H]- 218.990626 136.5
[M]+ 198.01541142 133.6
[M]- 198.01650858 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.