CID 135480699

2-(3,4-dihydroxy-5-methoxy-tetrahydro-furan-2-ylmethylsulfanyl)-6-propyl-1h-pyrimidin-4-one

Structural Information

Molecular Formula
C13H20N2O5S
SMILES
CCCC1=CC(=O)NC(=N1)SCC2C(C(C(O2)OC)O)O
InChI
InChI=1S/C13H20N2O5S/c1-3-4-7-5-9(16)15-13(14-7)21-6-8-10(17)11(18)12(19-2)20-8/h5,8,10-12,17-18H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKey
DQDHDGRXDDNFNO-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.10928 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11656 170.7
[M+Na]+ 339.09850 178.6
[M-H]- 315.10200 172.0
[M+NH4]+ 334.14310 182.1
[M+K]+ 355.07244 175.0
[M+H-H2O]+ 299.10654 164.0
[M+HCOO]- 361.10748 181.5
[M+CH3COO]- 375.12313 197.4
[M+Na-2H]- 337.08395 168.2
[M]+ 316.10873 174.2
[M]- 316.10983 174.2
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.