CID 558290

5h-1,3,4-thiadiazolo(3,2-a)pyrimidine-5,7(6h)-dione, 8,8a-dihydro-6-methyl-8-propyl-

Structural Information

Molecular Formula
C9H12N3O2S
SMILES
CCC[N+]1=C2N(C(=O)C(=C1O)C)N=CS2
InChI
InChI=1S/C9H11N3O2S/c1-3-4-11-7(13)6(2)8(14)12-9(11)15-5-10-12/h5H,3-4H2,1-2H3/p+1
InChIKey
FQPQHELVGSFCQY-UHFFFAOYSA-O
Compound name
7-hydroxy-6-methyl-8-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.06502 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07230 144.6
[M+Na]+ 249.05424 158.0
[M-H]- 225.05774 146.2
[M+NH4]+ 244.09884 162.5
[M+K]+ 265.02818 148.2
[M+H-H2O]+ 209.06228 141.1
[M+HCOO]- 271.06322 161.1
[M+CH3COO]- 285.07887 179.0
[M+Na-2H]- 247.03969 150.5
[M]+ 226.06447 149.7
[M]- 226.06557 149.7
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.