CID 392558

Nsc693102

Structural Information

Molecular Formula
C13H19N3O5S
SMILES
CSCCC1N(C2CC(OC2CO1)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C13H19N3O5S/c1-22-5-3-11-16(19)8-6-12(21-9(8)7-20-11)15-4-2-10(17)14-13(15)18/h2,4,8-9,11-12,19H,3,5-7H2,1H3,(H,14,17,18)
InChIKey
NBGGCUHEQQELFV-UHFFFAOYSA-N
Compound name
1-[1-hydroxy-2-(2-methylsulfanylethyl)-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-6-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.10455 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11183 173.5
[M+Na]+ 352.09377 182.0
[M-H]- 328.09727 176.0
[M+NH4]+ 347.13837 183.2
[M+K]+ 368.06771 179.2
[M+H-H2O]+ 312.10181 166.5
[M+HCOO]- 374.10275 181.0
[M+CH3COO]- 388.11840 182.9
[M+Na-2H]- 350.07922 172.7
[M]+ 329.10400 175.4
[M]- 329.10510 175.4
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.