CID 557746

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

Structural Information

Molecular Formula
C10H14N3O2S
SMILES
CCCC[N+]1=C2N(C(=O)C(=C1O)C)N=CS2
InChI
InChI=1S/C10H13N3O2S/c1-3-4-5-12-8(14)7(2)9(15)13-10(12)16-6-11-13/h6H,3-5H2,1-2H3/p+1
InChIKey
MFTSEVHJQDFDSO-UHFFFAOYSA-O
Compound name
8-butyl-7-hydroxy-6-methyl-[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

240.08067 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.087946 149.2
[M+Na]+ 263.069888 162.1
[M-H]- 239.073394 150.5
[M+NH4]+ 258.114493 166.5
[M+K]+ 279.043828 152.1
[M+H-H2O]+ 223.077930 145.5
[M+HCOO]- 285.078871 165.3
[M+CH3COO]- 299.094521 182.0
[M+Na-2H]- 261.055336 154.5
[M]+ 240.08012142 154.6
[M]- 240.08121858 154.6
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.