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]+ 241.08795 149.2
[M+Na]+ 263.06989 162.1
[M-H]- 239.07339 150.5
[M+NH4]+ 258.11449 166.5
[M+K]+ 279.04383 152.1
[M+H-H2O]+ 223.07793 145.5
[M+HCOO]- 285.07887 165.3
[M+CH3COO]- 299.09452 182.0
[M+Na-2H]- 261.05534 154.5
[M]+ 240.08012 154.6
[M]- 240.08122 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.